(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C21H21F3N6O — CID 155253649

IUPAC(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C(F)(F)F)C4)ccc3C)cnc2n1
InChIInChI=1S/C21H21F3N6O/c1-12-3-4-16(28-20(31)30-6-5-15(11-30)21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t15-/m0/s1
InChIKeyUFROUGBKWJOLEG-HNNXBMFYSA-N
MW430.43 g/mol
LogP4.46
Rot. Bonds3

About (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 155253649) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID155253649
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C(F)(F)F)C4)ccc3C)cnc2n1
InChIInChI=1S/C21H21F3N6O/c1-12-3-4-16(28-20(31)30-6-5-15(11-30)21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t15-/m0/s1
InChIKeyUFROUGBKWJOLEG-HNNXBMFYSA-N
XLogP4.46
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ly-3009120
CID 71721540
1-[2-Amino-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5328117
2-N-[3-(diethylamino)propyl]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CID 5328118
3-Tert-butyl-1-(2-{[3-(diethylamino)propyl]amino}-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea
CID 5328119
1-[2-Amino-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5328125
1-[2-Amino-6-(2,6-difluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329115
1-[2-Amino-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329118
1-[2-Amino-6-(2,3-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329120
1-[2-Amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329122
3-[3-(2-Aminoquinazolin-6-yl)-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138149
N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide
CID 59225335
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 155253649) is (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C(F)(F)F)C4)ccc3C)cnc2n1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is UFROUGBKWJOLEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12-3-4-16(28-20(31)30-6-5-15(11-30)21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t15-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).