N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C29H24F3N7O2 — CID 155253655

IUPACN-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ccc(CN(C)c2ncc3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)cnc4C)cnc3n2)cc1
InChIInChI=1S/C29H24F3N7O2/c1-17-24(12-22(15-34-17)37-27(40)19-8-9-33-25(11-19)29(30,31)32)20-10-21-14-36-28(38-26(21)35-13-20)39(2)16-18-4-6-23(41-3)7-5-18/h4-15H,16H2,1-3H3,(H,37,40)
InChIKeyRWNCRQVEQHRVAC-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.71
Rot. Bonds7

About N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253655) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID155253655
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC NameN-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ccc(CN(C)c2ncc3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)cnc4C)cnc3n2)cc1
InChIInChI=1S/C29H24F3N7O2/c1-17-24(12-22(15-34-17)37-27(40)19-8-9-33-25(11-19)29(30,31)32)20-10-21-14-36-28(38-26(21)35-13-20)39(2)16-18-4-6-23(41-3)7-5-18/h4-15H,16H2,1-3H3,(H,37,40)
InChIKeyRWNCRQVEQHRVAC-UHFFFAOYSA-N
XLogP5.71
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253655) is N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COc1ccc(CN(C)c2ncc3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)cnc4C)cnc3n2)cc1.
What is the InChIKey of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is RWNCRQVEQHRVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-17-24(12-22(15-34-17)37-27(40)19-8-9-33-25(11-19)29(30,31)32)20-10-21-14-36-28(38-26(21)35-13-20)39(2)16-18-4-6-23(41-3)7-5-18/h4-15H,16H2,1-3H3,(H,37,40).
What are the key properties of N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).