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

C34H43F3N6O4S — CID 67224746

IUPAC1,1,1-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
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C34H43F3N6O4S/c1-19(2)47-27-16-24(23-11-13-43(14-12-23)18-29(44)34(35,36)37)21(5)15-26(27)40-33-41-31-30(22(6)17-38-31)32(42-33)39-25-9-7-8-10-28(25)48(45,46)20(3)4/h7-10,15-17,19-20,23,29,44H,11-14,18H2,1-6H3,(H3,38,39,40,41,42)
InChIKeyCHLJQWZELDYSRJ-UHFFFAOYSA-N
MW688.82 g/mol
LogP7.13
Rot. Bonds11

About 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

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 (PubChem CID 67224746) has the molecular formula C34H43F3N6O4S and a molecular weight of 688.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1-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
PubChem CID67224746
Molecular FormulaC34H43F3N6O4S
Molecular Weight688.82 g/mol
Exact Mass688.30
IUPAC Name1,1,1-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
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C34H43F3N6O4S/c1-19(2)47-27-16-24(23-11-13-43(14-12-23)18-29(44)34(35,36)37)21(5)15-26(27)40-33-41-31-30(22(6)17-38-31)32(42-33)39-25-9-7-8-10-28(25)48(45,46)20(3)4/h7-10,15-17,19-20,23,29,44H,11-14,18H2,1-6H3,(H3,38,39,40,41,42)
InChIKeyCHLJQWZELDYSRJ-UHFFFAOYSA-N
XLogP7.13
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25159747
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
CID 88934781
CID 88934781
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976
N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;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]acetamide;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]propanamide
CID 158434650
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 59764421
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-iodo-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088651
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 67224746) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)c[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is CHLJQWZELDYSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6O4S/c1-19(2)47-27-16-24(23-11-13-43(14-12-23)18-29(44)34(35,36)37)21(5)15-26(27)40-33-41-31-30(22(6)17-38-31)32(42-33)39-25-9-7-8-10-28(25)48(45,46)20(3)4/h7-10,15-17,19-20,23,29,44H,11-14,18H2,1-6H3,(H3,38,39,40,41,42).
What are the key properties of 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?
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 has a molecular weight of 688.82 g/mol, XLogP of 7.13, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67224746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).