2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol

C98H126N18O14S3 — CID 157243882

IUPAC2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(=O)O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(=O)O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCCO)CC1
InChIInChI=1S/C33H42N6O5S.C33H44N6O4S.C32H40N6O5S/c1-20(2)44-28-19-25(23-11-15-39(16-12-23)17-13-30(40)41)22(5)18-27(28)36-33-37-31-24(10-14-34-31)32(38-33)35-26-8-6-7-9-29(26)45(42,43)21(3)4;1-21(2)43-29-20-26(24-12-16-39(17-13-24)15-8-18-40)23(5)19-28(29)36-33-37-31-25(11-14-34-31)32(38-33)35-27-9-6-7-10-30(27)44(41,42)22(3)4;1-19(2)43-27-17-24(22-11-14-38(15-12-22)18-29(39)40)21(5)16-26(27)35-32-36-30-23(10-13-33-30)31(37-32)34-25-8-6-7-9-28(25)44(41,42)20(3)4/h6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H,40,41)(H3,34,35,36,37,38);6-7,9-11,14,19-22,24,40H,8,12-13,15-18H2,1-5H3,(H3,34,35,36,37,38);6-10,13,16-17,19-20,22H,11-12,14-15,18H2,1-5H3,(H,39,40)(H3,33,34,35,36,37)
InChIKeyAVNIXSUBPMDOKS-UHFFFAOYSA-N
MW1876.40 g/mol
LogP18.65
Rot. Bonds35

About 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol

2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol (PubChem CID 157243882) has the molecular formula C98H126N18O14S3 and a molecular weight of 1876.40 g/mol. Its IUPAC name is 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol
PubChem CID157243882
Molecular FormulaC98H126N18O14S3
Molecular Weight1876.40 g/mol
Exact Mass1874.89
IUPAC Name2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(=O)O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(=O)O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCCO)CC1
InChIInChI=1S/C33H42N6O5S.C33H44N6O4S.C32H40N6O5S/c1-20(2)44-28-19-25(23-11-15-39(16-12-23)17-13-30(40)41)22(5)18-27(28)36-33-37-31-24(10-14-34-31)32(38-33)35-26-8-6-7-9-29(26)45(42,43)21(3)4;1-21(2)43-29-20-26(24-12-16-39(17-13-24)15-8-18-40)23(5)19-28(29)36-33-37-31-25(11-14-34-31)32(38-33)35-27-9-6-7-10-30(27)44(41,42)22(3)4;1-19(2)43-27-17-24(22-11-14-38(15-12-22)18-29(39)40)21(5)16-26(27)35-32-36-30-23(10-13-33-30)31(37-32)34-25-8-6-7-9-28(25)44(41,42)20(3)4/h6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H,40,41)(H3,34,35,36,37,38);6-7,9-11,14,19-22,24,40H,8,12-13,15-18H2,1-5H3,(H3,34,35,36,37,38);6-10,13,16-17,19-20,22H,11-12,14-15,18H2,1-5H3,(H,39,40)(H3,33,34,35,36,37)
InChIKeyAVNIXSUBPMDOKS-UHFFFAOYSA-N
XLogP18.65
TPSA431.55 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.40
LogP ≤ 518.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol with MolForge

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Related Compounds

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 58374562
4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 162644828
2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162663451
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 25254425
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467331
2-(4-(5-isopropoxy-4-(4-(2-(isopropylsulfonyl)phenylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-2-methylphenyl)piperidin-1-yl)acetamide
CID 44467332
5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467478
2-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
CID 44467548
(2R)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
CID 44467686
(2S)-1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
CID 58290893
(2S)-3,3-difluoro-1-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]butan-2-ol
CID 58290900
(2R)-3,3-difluoro-1-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]butan-2-ol
CID 58290904

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol?
The IUPAC name of 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol (CID 157243882) is 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(=O)O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(=O)O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCCO)CC1.
What is the InChIKey of 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol?
The InChIKey is AVNIXSUBPMDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5S.C33H44N6O4S.C32H40N6O5S/c1-20(2)44-28-19-25(23-11-15-39(16-12-23)17-13-30(40)41)22(5)18-27(28)36-33-37-31-24(10-14-34-31)32(38-33)35-26-8-6-7-9-29(26)45(42,43)21(3)4;1-21(2)43-29-20-26(24-12-16-39(17-13-24)15-8-18-40)23(5)19-28(29)36-33-37-31-25(11-14-34-31)32(38-33)35-27-9-6-7-10-30(27)44(41,42)22(3)4;1-19(2)43-27-17-24(22-11-14-38(15-12-22)18-29(39)40)21(5)16-26(27)35-32-36-30-23(10-13-33-30)31(37-32)34-25-8-6-7-9-28(25)44(41,42)20(3)4/h6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H,40,41)(H3,34,35,36,37,38);6-7,9-11,14,19-22,24,40H,8,12-13,15-18H2,1-5H3,(H3,34,35,36,37,38);6-10,13,16-17,19-20,22H,11-12,14-15,18H2,1-5H3,(H,39,40)(H3,33,34,35,36,37).
What are the key properties of 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol?
2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol has a molecular weight of 1876.40 g/mol, XLogP of 18.65, 35 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanoic acid;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 157243882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).