2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile

C28H32N8O — CID 44581728

IUPAC2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cc(N2CCN(CC(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C#N)c2cc[nH]c2n1
InChIInChI=1S/C28H32N8O/c1-19(2)18-35-12-14-36(15-13-35)21-8-9-24(25(16-21)37-3)32-28-33-26-22(10-11-30-26)27(34-28)31-23-7-5-4-6-20(23)17-29/h4-11,16,19H,12-15,18H2,1-3H3,(H3,30,31,32,33,34)
InChIKeyHUMUNFMWVZIXCU-UHFFFAOYSA-N
MW496.62 g/mol
LogP5.10
Rot. Bonds8

About 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile

2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 44581728) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID44581728
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cc(N2CCN(CC(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C#N)c2cc[nH]c2n1
InChIInChI=1S/C28H32N8O/c1-19(2)18-35-12-14-36(15-13-35)21-8-9-24(25(16-21)37-3)32-28-33-26-22(10-11-30-26)27(34-28)31-23-7-5-4-6-20(23)17-29/h4-11,16,19H,12-15,18H2,1-3H3,(H3,30,31,32,33,34)
InChIKeyHUMUNFMWVZIXCU-UHFFFAOYSA-N
XLogP5.10
TPSA105.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
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
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
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
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-fluoro-2-[[2-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441792
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
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
N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 166634737
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155756379

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile (CID 44581728) is 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile is COc1cc(N2CCN(CC(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C#N)c2cc[nH]c2n1.
What is the InChIKey of 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HUMUNFMWVZIXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-19(2)18-35-12-14-36(15-13-35)21-8-9-24(25(16-21)37-3)32-28-33-26-22(10-11-30-26)27(34-28)31-23-7-5-4-6-20(23)17-29/h4-11,16,19H,12-15,18H2,1-3H3,(H3,30,31,32,33,34).
What are the key properties of 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 496.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 44581728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).