3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile

C27H21N7 — CID 142395593

IUPAC3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1ccc(Nc2nccc(-c3cn(Cc4cccc(C#N)c4)nc3-c3cccnc3)n2)cc1
InChIInChI=1S/C27H21N7/c1-19-7-9-23(10-8-19)31-27-30-13-11-25(32-27)24-18-34(17-21-5-2-4-20(14-21)15-28)33-26(24)22-6-3-12-29-16-22/h2-14,16,18H,17H2,1H3,(H,30,31,32)
InChIKeyPUEHXLVOMLKKOY-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.37
Rot. Bonds6

About 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile

3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 142395593) has the molecular formula C27H21N7 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
PubChem CID142395593
Molecular FormulaC27H21N7
Molecular Weight443.51 g/mol
Exact Mass443.19
IUPAC Name3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1ccc(Nc2nccc(-c3cn(Cc4cccc(C#N)c4)nc3-c3cccnc3)n2)cc1
InChIInChI=1S/C27H21N7/c1-19-7-9-23(10-8-19)31-27-30-13-11-25(32-27)24-18-34(17-21-5-2-4-20(14-21)15-28)33-26(24)22-6-3-12-29-16-22/h2-14,16,18H,17H2,1H3,(H,30,31,32)
InChIKeyPUEHXLVOMLKKOY-UHFFFAOYSA-N
XLogP5.37
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)pyrimidin-2-amine
CID 142395658
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
CID 142395646
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470
2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
CID 142395330

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile (CID 142395593) is 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile is Cc1ccc(Nc2nccc(-c3cn(Cc4cccc(C#N)c4)nc3-c3cccnc3)n2)cc1.
What is the InChIKey of 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
The InChIKey is PUEHXLVOMLKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7/c1-19-7-9-23(10-8-19)31-27-30-13-11-25(32-27)24-18-34(17-21-5-2-4-20(14-21)15-28)33-26(24)22-6-3-12-29-16-22/h2-14,16,18H,17H2,1H3,(H,30,31,32).
What are the key properties of 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 443.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142395593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).