1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C27H32N6O4S — CID 118713007

IUPAC1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C27H32N6O4S/c1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33/h4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32)
InChIKeyWRLHYUXLWUWBTK-UHFFFAOYSA-N
MW536.66 g/mol
LogP4.60
Rot. Bonds8

About 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 118713007) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID118713007
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C27H32N6O4S/c1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33/h4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32)
InChIKeyWRLHYUXLWUWBTK-UHFFFAOYSA-N
XLogP4.60
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol with MolForge

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Related Compounds

2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153424278
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 44581728
4-N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581731
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 118713007) is 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.
What is the InChIKey of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is WRLHYUXLWUWBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33/h4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32).
What are the key properties of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 536.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 118713007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).