2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C29H31N7O2 — CID 175815122

IUPAC2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESN#Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2NC2CCCCC2C(N)=O)c1
InChIInChI=1S/C29H31N7O2/c30-17-19-7-5-8-20(15-19)24-18-32-29(35-27(24)34-25-12-2-1-11-23(25)26(31)37)33-22-10-6-9-21(16-22)28(38)36-13-3-4-14-36/h5-10,15-16,18,23,25H,1-4,11-14H2,(H2,31,37)(H2,32,33,34,35)
InChIKeyKWGMEOVBVFXSQK-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.45
Rot. Bonds7

About 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 175815122) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID175815122
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESN#Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2NC2CCCCC2C(N)=O)c1
InChIInChI=1S/C29H31N7O2/c30-17-19-7-5-8-20(15-19)24-18-32-29(35-27(24)34-25-12-2-1-11-23(25)26(31)37)33-22-10-6-9-21(16-22)28(38)36-13-3-4-14-36/h5-10,15-16,18,23,25H,1-4,11-14H2,(H2,31,37)(H2,32,33,34,35)
InChIKeyKWGMEOVBVFXSQK-UHFFFAOYSA-N
XLogP4.45
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 167263607
(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155133504
2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
CID 58809888
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde
CID 145431249
2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494700
cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58809825
3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196849
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 175815122) is 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is N#Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2NC2CCCCC2C(N)=O)c1.
What is the InChIKey of 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is KWGMEOVBVFXSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c30-17-19-7-5-8-20(15-19)24-18-32-29(35-27(24)34-25-12-2-1-11-23(25)26(31)37)33-22-10-6-9-21(16-22)28(38)36-13-3-4-14-36/h5-10,15-16,18,23,25H,1-4,11-14H2,(H2,31,37)(H2,32,33,34,35).
What are the key properties of 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 175815122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).