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

C28H28F3N7O — CID 155253607

IUPACN-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2cnc(NCCN3CCCC3)nc2nc1C
InChIInChI=1S/C28H28F3N7O/c1-17-5-6-21(36-26(39)19-7-8-32-24(14-19)28(29,30)31)15-22(17)23-13-20-16-34-27(37-25(20)35-18(23)2)33-9-12-38-10-3-4-11-38/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,36,39)(H,33,34,35,37)
InChIKeyLZKYFCZHWLMPEY-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.48
Rot. Bonds7

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

N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253607) 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-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID155253607
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC NameN-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc2cnc(NCCN3CCCC3)nc2nc1C
InChIInChI=1S/C28H28F3N7O/c1-17-5-6-21(36-26(39)19-7-8-32-24(14-19)28(29,30)31)15-22(17)23-13-20-16-34-27(37-25(20)35-18(23)2)33-9-12-38-10-3-4-11-38/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,36,39)(H,33,34,35,37)
InChIKeyLZKYFCZHWLMPEY-UHFFFAOYSA-N
XLogP5.48
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253607) is N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)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(NCCN3CCCC3)nc2nc1C.
What is the InChIKey of N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LZKYFCZHWLMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-17-5-6-21(36-26(39)19-7-8-32-24(14-19)28(29,30)31)15-22(17)23-13-20-16-34-27(37-25(20)35-18(23)2)33-9-12-38-10-3-4-11-38/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,36,39)(H,33,34,35,37).
What are the key properties of N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[7-methyl-2-(2-pyrrolidin-1-ylethylamino)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, 7 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-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).