(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

C35H46F2N6O4S — CID 58290900

IUPAC(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
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(C)(F)F)CC1
InChIInChI=1S/C35H46F2N6O4S/c1-20(2)47-28-17-25(24-12-14-43(15-13-24)19-30(44)35(7,36)37)22(5)16-27(28)40-34-41-32-31(23(6)18-38-32)33(42-34)39-26-10-8-9-11-29(26)48(45,46)21(3)4/h8-11,16-18,20-21,24,30,44H,12-15,19H2,1-7H3,(H3,38,39,40,41,42)/t30-/m0/s1
InChIKeyFRYDWAYSPRABSU-PMERELPUSA-N
MW684.85 g/mol
LogP7.23
Rot. Bonds12

About (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

(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 (PubChem CID 58290900) has the molecular formula C35H46F2N6O4S and a molecular weight of 684.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58290900
Molecular FormulaC35H46F2N6O4S
Molecular Weight684.85 g/mol
Exact Mass684.33
IUPAC Name(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
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(C)(F)F)CC1
InChIInChI=1S/C35H46F2N6O4S/c1-20(2)47-28-17-25(24-12-14-43(15-13-24)19-30(44)35(7,36)37)22(5)16-27(28)40-34-41-32-31(23(6)18-38-32)33(42-34)39-26-10-8-9-11-29(26)48(45,46)21(3)4/h8-11,16-18,20-21,24,30,44H,12-15,19H2,1-7H3,(H3,38,39,40,41,42)/t30-/m0/s1
InChIKeyFRYDWAYSPRABSU-PMERELPUSA-N
XLogP7.23
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(C)(F)F)CC1.
What is the InChIKey of (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?
The InChIKey is FRYDWAYSPRABSU-PMERELPUSA-N. The full InChI is InChI=1S/C35H46F2N6O4S/c1-20(2)47-28-17-25(24-12-14-43(15-13-24)19-30(44)35(7,36)37)22(5)16-27(28)40-34-41-32-31(23(6)18-38-32)33(42-34)39-26-10-8-9-11-29(26)48(45,46)21(3)4/h8-11,16-18,20-21,24,30,44H,12-15,19H2,1-7H3,(H3,38,39,40,41,42)/t30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 684.85 g/mol, XLogP of 7.23, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58290900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).