N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide

C27H29N7O2 — CID 134178836

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide
SMILESCc1cnc2c(C(C)(C)O)cc(Cn3ncc(C(=O)NCc4c(C)cc(N)nc4C)c3C#N)cc2c1
InChIInChI=1S/C27H29N7O2/c1-15-6-19-8-18(9-22(27(4,5)36)25(19)30-11-15)14-34-23(10-28)21(13-32-34)26(35)31-12-20-16(2)7-24(29)33-17(20)3/h6-9,11,13,36H,12,14H2,1-5H3,(H2,29,33)(H,31,35)
InChIKeyVGEXEBFWUMODSQ-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.41
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide (PubChem CID 134178836) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide
PubChem CID134178836
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide
SMILESCc1cnc2c(C(C)(C)O)cc(Cn3ncc(C(=O)NCc4c(C)cc(N)nc4C)c3C#N)cc2c1
InChIInChI=1S/C27H29N7O2/c1-15-6-19-8-18(9-22(27(4,5)36)25(19)30-11-15)14-34-23(10-28)21(13-32-34)26(35)31-12-20-16(2)7-24(29)33-17(20)3/h6-9,11,13,36H,12,14H2,1-5H3,(H2,29,33)(H,31,35)
InChIKeyVGEXEBFWUMODSQ-UHFFFAOYSA-N
XLogP3.41
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide (CID 134178836) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide is Cc1cnc2c(C(C)(C)O)cc(Cn3ncc(C(=O)NCc4c(C)cc(N)nc4C)c3C#N)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is VGEXEBFWUMODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-15-6-19-8-18(9-22(27(4,5)36)25(19)30-11-15)14-34-23(10-28)21(13-32-34)26(35)31-12-20-16(2)7-24(29)33-17(20)3/h6-9,11,13,36H,12,14H2,1-5H3,(H2,29,33)(H,31,35).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-cyano-1-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134178836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).