4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide

C24H21ClFN7O — CID 25263883

IUPAC4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C24H21ClFN7O/c1-12-8-20(18(26)9-16(12)13-2-6-15(7-3-13)22(27)34)29-24-28-11-17(25)23(31-24)30-21-10-19(32-33-21)14-4-5-14/h2-3,6-11,14H,4-5H2,1H3,(H2,27,34)(H3,28,29,30,31,32,33)
InChIKeyXDQPHJWEORFSLT-UHFFFAOYSA-N
MW477.93 g/mol
LogP5.43
Rot. Bonds7

About 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide

4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide (PubChem CID 25263883) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
PubChem CID25263883
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C24H21ClFN7O/c1-12-8-20(18(26)9-16(12)13-2-6-15(7-3-13)22(27)34)29-24-28-11-17(25)23(31-24)30-21-10-19(32-33-21)14-4-5-14/h2-3,6-11,14H,4-5H2,1H3,(H2,27,34)(H3,28,29,30,31,32,33)
InChIKeyXDQPHJWEORFSLT-UHFFFAOYSA-N
XLogP5.43
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 25265411
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
CID 70835638
5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 89203216
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209
4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 143775013
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide
CID 70835711
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-2-N-(2-phenylphenyl)pyrimidine-2,4-diamine
CID 143605466
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-N-methylbenzamide
CID 25264976
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 77483996
2-N-(4-chloro-2-methylphenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-N-oxidopyrimidine-2,4,5-triamine
CID 143702076

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide (CID 25263883) is 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide is Cc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
The InChIKey is XDQPHJWEORFSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-12-8-20(18(26)9-16(12)13-2-6-15(7-3-13)22(27)34)29-24-28-11-17(25)23(31-24)30-21-10-19(32-33-21)14-4-5-14/h2-3,6-11,14H,4-5H2,1H3,(H2,27,34)(H3,28,29,30,31,32,33).
What are the key properties of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide has a molecular weight of 477.93 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide is sourced from PubChem (CID 25263883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).