N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H28F3N7O — CID 155253680

IUPACN-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2cnc(NC3CCN(C)CC3)nc2nc1C
InChIInChI=1S/C28H28F3N7O/c1-16-4-5-21(35-26(39)18-6-9-32-24(13-18)28(29,30)31)14-22(16)23-12-19-15-33-27(37-25(19)34-17(23)2)36-20-7-10-38(3)11-8-20/h4-6,9,12-15,20H,7-8,10-11H2,1-3H3,(H,35,39)(H,33,34,36,37)
InChIKeyGTACQTSITJSTGC-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.48
Rot. Bonds5

About N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253680) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID155253680
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC NameN-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2cnc(NC3CCN(C)CC3)nc2nc1C
InChIInChI=1S/C28H28F3N7O/c1-16-4-5-21(35-26(39)18-6-9-32-24(13-18)28(29,30)31)14-22(16)23-12-19-15-33-27(37-25(19)34-17(23)2)36-20-7-10-38(3)11-8-20/h4-6,9,12-15,20H,7-8,10-11H2,1-3H3,(H,35,39)(H,33,34,36,37)
InChIKeyGTACQTSITJSTGC-UHFFFAOYSA-N
XLogP5.48
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253680) is N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2cnc(NC3CCN(C)CC3)nc2nc1C.
What is the InChIKey of N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GTACQTSITJSTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-16-4-5-21(35-26(39)18-6-9-32-24(13-18)28(29,30)31)14-22(16)23-12-19-15-33-27(37-25(19)34-17(23)2)36-20-7-10-38(3)11-8-20/h4-6,9,12-15,20H,7-8,10-11H2,1-3H3,(H,35,39)(H,33,34,36,37).
What are the key properties of N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[7-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).