4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C29H26ClN7O2 — CID 91235039

IUPAC4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(N(c4ccccc4)c4ccn[nH]4)n3)cc2C)cc1
InChIInChI=1S/C29H26ClN7O2/c1-18-15-24(25(39-3)16-22(18)19-9-11-20(12-10-19)28(38)31-2)34-29-32-17-23(30)27(35-29)37(26-13-14-33-36-26)21-7-5-4-6-8-21/h4-17H,1-3H3,(H,31,38)(H,33,36)(H,32,34,35)
InChIKeyRYTDRVIEMYLMDW-UHFFFAOYSA-N
MW540.03 g/mol
LogP6.41
Rot. Bonds8

About 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 91235039) has the molecular formula C29H26ClN7O2 and a molecular weight of 540.03 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID91235039
Molecular FormulaC29H26ClN7O2
Molecular Weight540.03 g/mol
Exact Mass539.18
IUPAC Name4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(N(c4ccccc4)c4ccn[nH]4)n3)cc2C)cc1
InChIInChI=1S/C29H26ClN7O2/c1-18-15-24(25(39-3)16-22(18)19-9-11-20(12-10-19)28(38)31-2)34-29-32-17-23(30)27(35-29)37(26-13-14-33-36-26)21-7-5-4-6-8-21/h4-17H,1-3H3,(H,31,38)(H,33,36)(H,32,34,35)
InChIKeyRYTDRVIEMYLMDW-UHFFFAOYSA-N
XLogP6.41
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-chloro-2-[(11-methoxy-3-methyl-2,4,5,6,7,8-hexahydro-1H-3-benzazecin-10-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 90655782
2-[[5-chloro-2-[(10-methoxy-3-methyl-1,2,4,5,6,7-hexahydro-3-benzazonin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 90655783
4-[[5-Chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzamide
CID 155528694
4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide
CID 175064106
N-(2-methoxy-5-methyl-4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664587
4-[2-(2-Methoxy-phenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methyl-benzamide
CID 67481432
4-[5-chloro-4-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-2-yl]-N-methylbenzamide
CID 172462653
4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25263741
5'-Methoxy-N,2'-dimethyl-4'-(4-(5-methyl-1H-pyrazol-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)biphenyl-4-carboxamide
CID 25265405
4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 66574445
N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
CID 66574573
4-[[6-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 66574750

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 91235039) is 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(N(c4ccccc4)c4ccn[nH]4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is RYTDRVIEMYLMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O2/c1-18-15-24(25(39-3)16-22(18)19-9-11-20(12-10-19)28(38)31-2)34-29-32-17-23(30)27(35-29)37(26-13-14-33-36-26)21-7-5-4-6-8-21/h4-17H,1-3H3,(H,31,38)(H,33,36)(H,32,34,35).
What are the key properties of 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 540.03 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[N-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 91235039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).