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

C21H21F3N6O2 — CID 155253687

IUPAC(2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3C)cnc2n1
InChIInChI=1S/C21H21F3N6O2/c1-12-3-4-15(28-20(31)30-5-6-32-17(11-30)21(22,23)24)8-16(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,17H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t17-/m0/s1
InChIKeyMBYLPJXVUUSUSC-KRWDZBQOSA-N
MW446.43 g/mol
LogP3.84
Rot. Bonds3

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

(2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide (PubChem CID 155253687) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
PubChem CID155253687
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3C)cnc2n1
InChIInChI=1S/C21H21F3N6O2/c1-12-3-4-15(28-20(31)30-5-6-32-17(11-30)21(22,23)24)8-16(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,17H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t17-/m0/s1
InChIKeyMBYLPJXVUUSUSC-KRWDZBQOSA-N
XLogP3.84
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
The IUPAC name of (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide (CID 155253687) is (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
The canonical SMILES for (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3C)cnc2n1.
What is the InChIKey of (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
The InChIKey is MBYLPJXVUUSUSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12-3-4-15(28-20(31)30-5-6-32-17(11-30)21(22,23)24)8-16(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,17H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
(2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide is sourced from PubChem (CID 155253687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).