5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide

C24H23ClN8O3 — CID 25264281

IUPAC5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4[nH]ncc4C(N)=O)n3)cc2C)cc1
InChIInChI=1S/C24H23ClN8O3/c1-12-8-18(19(36-3)9-15(12)13-4-6-14(7-5-13)23(35)27-2)30-24-28-11-17(25)22(32-24)31-21-16(20(26)34)10-29-33-21/h4-11H,1-3H3,(H2,26,34)(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyHECYUTOTOMYLMW-UHFFFAOYSA-N
MW506.95 g/mol
LogP3.78
Rot. Bonds8

About 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide

5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 25264281) has the molecular formula C24H23ClN8O3 and a molecular weight of 506.95 g/mol. Its IUPAC name is 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide
PubChem CID25264281
Molecular FormulaC24H23ClN8O3
Molecular Weight506.95 g/mol
Exact Mass506.16
IUPAC Name5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4[nH]ncc4C(N)=O)n3)cc2C)cc1
InChIInChI=1S/C24H23ClN8O3/c1-12-8-18(19(36-3)9-15(12)13-4-6-14(7-5-13)23(35)27-2)30-24-28-11-17(25)22(32-24)31-21-16(20(26)34)10-29-33-21/h4-11H,1-3H3,(H2,26,34)(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyHECYUTOTOMYLMW-UHFFFAOYSA-N
XLogP3.78
TPSA159.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide (CID 25264281) is 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4[nH]ncc4C(N)=O)n3)cc2C)cc1.
What is the InChIKey of 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is HECYUTOTOMYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O3/c1-12-8-18(19(36-3)9-15(12)13-4-6-14(7-5-13)23(35)27-2)30-24-28-11-17(25)22(32-24)31-21-16(20(26)34)10-29-33-21/h4-11H,1-3H3,(H2,26,34)(H,27,35)(H3,28,29,30,31,32,33).
What are the key properties of 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide?
5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 506.95 g/mol, XLogP of 3.78, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 25264281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).