3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide

C25H26ClN7O2 — CID 59586789

IUPAC3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cccc(C(=O)N(C)C)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C25H26ClN7O2/c1-14-9-20(28-25-27-13-19(26)23(30-25)29-22-10-15(2)31-32-22)21(35-5)12-18(14)16-7-6-8-17(11-16)24(34)33(3)4/h6-13H,1-5H3,(H3,27,28,29,30,31,32)
InChIKeyCBCKTLBXXKNSCP-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.33
Rot. Bonds7

About 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide

3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide (PubChem CID 59586789) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide
PubChem CID59586789
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cccc(C(=O)N(C)C)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C25H26ClN7O2/c1-14-9-20(28-25-27-13-19(26)23(30-25)29-22-10-15(2)31-32-22)21(35-5)12-18(14)16-7-6-8-17(11-16)24(34)33(3)4/h6-13H,1-5H3,(H3,27,28,29,30,31,32)
InChIKeyCBCKTLBXXKNSCP-UHFFFAOYSA-N
XLogP5.33
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 73386872
CID 73386872
CID 73386873
CID 73386873
CID 73386972
CID 73386972
CID 73386973
CID 73386973
CID 16309345
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CID 66664587
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CID 121487956

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide (CID 59586789) is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide is COc1cc(-c2cccc(C(=O)N(C)C)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide?
The InChIKey is CBCKTLBXXKNSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-14-9-20(28-25-27-13-19(26)23(30-25)29-22-10-15(2)31-32-22)21(35-5)12-18(14)16-7-6-8-17(11-16)24(34)33(3)4/h6-13H,1-5H3,(H3,27,28,29,30,31,32).
What are the key properties of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide?
3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide has a molecular weight of 491.98 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59586789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).