2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile

C24H22N8 — CID 155649696

IUPAC2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4c3cccc(-n4cccc4)c3)n2)cn1
InChIInChI=1S/C24H22N8/c1-29-14-18(13-27-29)23-26-12-17(11-25)24(28-23)32-16-21-10-22(32)15-31(21)20-6-4-5-19(9-20)30-7-2-3-8-30/h2-9,12-14,21-22H,10,15-16H2,1H3/t21-,22-/m0/s1
InChIKeyCPEJPTNOFJGPPZ-VXKWHMMOSA-N
MW422.50 g/mol
LogP3.01
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile

2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile (PubChem CID 155649696) has the molecular formula C24H22N8 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
PubChem CID155649696
Molecular FormulaC24H22N8
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4c3cccc(-n4cccc4)c3)n2)cn1
InChIInChI=1S/C24H22N8/c1-29-14-18(13-27-29)23-26-12-17(11-25)24(28-23)32-16-21-10-22(32)15-31(21)20-6-4-5-19(9-20)30-7-2-3-8-30/h2-9,12-14,21-22H,10,15-16H2,1H3/t21-,22-/m0/s1
InChIKeyCPEJPTNOFJGPPZ-VXKWHMMOSA-N
XLogP3.01
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 150869435
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 148918889
4-[(1S,4S)-5-(cyclobutanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155649693
4-[4-[3-(2-fluoroethoxy)phenyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405494
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(1,3-oxazole-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidine-5-carbonitrile
CID 155405518
4-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405592
4-methyl-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155404865
4-[4-[1-(methoxymethyl)cyclopropanecarbonyl]-2-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 155405599
2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
CID 155404852
2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-4-[(1S,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile
CID 151860159
6-(1-methylpyrazol-4-yl)-4-[4-[(1R,4R)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521120
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile (CID 155649696) is 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile is Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4c3cccc(-n4cccc4)c3)n2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?
The InChIKey is CPEJPTNOFJGPPZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H22N8/c1-29-14-18(13-27-29)23-26-12-17(11-25)24(28-23)32-16-21-10-22(32)15-31(21)20-6-4-5-19(9-20)30-7-2-3-8-30/h2-9,12-14,21-22H,10,15-16H2,1H3/t21-,22-/m0/s1.
What are the key properties of 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile?
2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 422.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-4-[(1S,4S)-5-(3-pyrrol-1-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).