1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C27H32N6O3S — CID 140936149

IUPAC1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCC(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C27H32N6O3S/c1-18(2)37(35,36)24-6-4-3-5-19(24)17-29-26-25-23(11-14-28-25)31-27(32-26)30-20-7-9-21(10-8-20)33-15-12-22(34)13-16-33/h3-11,14,18,22,28,34H,12-13,15-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyXUXFCOKODWIFLC-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.46
Rot. Bonds8

About 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 140936149) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID140936149
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCC(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C27H32N6O3S/c1-18(2)37(35,36)24-6-4-3-5-19(24)17-29-26-25-23(11-14-28-25)31-27(32-26)30-20-7-9-21(10-8-20)33-15-12-22(34)13-16-33/h3-11,14,18,22,28,34H,12-13,15-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyXUXFCOKODWIFLC-UHFFFAOYSA-N
XLogP4.46
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 134303347
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936176
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
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936199
2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 140936181
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
6-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 140936223
methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 140936164
4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 140936146

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 140936149) is 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is CC(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2cc[nH]c12.
What is the InChIKey of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is XUXFCOKODWIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-18(2)37(35,36)24-6-4-3-5-19(24)17-29-26-25-23(11-14-28-25)31-27(32-26)30-20-7-9-21(10-8-20)33-15-12-22(34)13-16-33/h3-11,14,18,22,28,34H,12-13,15-17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 520.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 140936149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).