3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide

C26H35N7O — CID 163218261

IUPAC3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCCC4)C(C)C)n(C)n3)n2)c1
InChIInChI=1S/C26H35N7O/c1-17(2)23(16-33-10-6-7-11-33)29-25(34)24-15-22(31-32(24)5)21-8-9-27-26(30-21)28-20-13-18(3)12-19(4)14-20/h8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,29,34)(H,27,28,30)/t23-/m1/s1
InChIKeyNAHNBJVIEWPVPP-HSZRJFAPSA-N
MW461.61 g/mol
LogP4.09
Rot. Bonds8

About 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide

3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide (PubChem CID 163218261) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide
PubChem CID163218261
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCCC4)C(C)C)n(C)n3)n2)c1
InChIInChI=1S/C26H35N7O/c1-17(2)23(16-33-10-6-7-11-33)29-25(34)24-15-22(31-32(24)5)21-8-9-27-26(30-21)28-20-13-18(3)12-19(4)14-20/h8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,29,34)(H,27,28,30)/t23-/m1/s1
InChIKeyNAHNBJVIEWPVPP-HSZRJFAPSA-N
XLogP4.09
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide (CID 163218261) is 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCCC4)C(C)C)n(C)n3)n2)c1.
What is the InChIKey of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide?
The InChIKey is NAHNBJVIEWPVPP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35N7O/c1-17(2)23(16-33-10-6-7-11-33)29-25(34)24-15-22(31-32(24)5)21-8-9-27-26(30-21)28-20-13-18(3)12-19(4)14-20/h8-9,12-15,17,23H,6-7,10-11,16H2,1-5H3,(H,29,34)(H,27,28,30)/t23-/m1/s1.
What are the key properties of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide?
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 163218261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).