(2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide

C21H20F4N6O2 — CID 155253614

IUPAC(2S)-N-[2-fluoro-4-methyl-5-[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)c(F)cc3C)cnc2n1
InChIInChI=1S/C21H20F4N6O2/c1-11-5-15(22)16(29-20(32)31-3-4-33-17(10-31)21(23,24)25)7-14(11)12-6-13-9-28-19(26-2)30-18(13)27-8-12/h5-9,17H,3-4,10H2,1-2H3,(H,29,32)(H,26,27,28,30)/t17-/m0/s1
InChIKeyCRGBOZZFABWIDQ-KRWDZBQOSA-N
MW464.42 g/mol
LogP3.98
Rot. Bonds3

About (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide

(2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide (PubChem CID 155253614) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
PubChem CID155253614
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name(2S)-N-[2-fluoro-4-methyl-5-[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)c(F)cc3C)cnc2n1
InChIInChI=1S/C21H20F4N6O2/c1-11-5-15(22)16(29-20(32)31-3-4-33-17(10-31)21(23,24)25)7-14(11)12-6-13-9-28-19(26-2)30-18(13)27-8-12/h5-9,17H,3-4,10H2,1-2H3,(H,29,32)(H,26,27,28,30)/t17-/m0/s1
InChIKeyCRGBOZZFABWIDQ-KRWDZBQOSA-N
XLogP3.98
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
The IUPAC name of (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide (CID 155253614) is (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
The canonical SMILES for (2S)-N-[2-fluoro-4-methyl-5-[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)c(F)cc3C)cnc2n1.
What is the InChIKey of (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
The InChIKey is CRGBOZZFABWIDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c1-11-5-15(22)16(29-20(32)31-3-4-33-17(10-31)21(23,24)25)7-14(11)12-6-13-9-28-19(26-2)30-18(13)27-8-12/h5-9,17H,3-4,10H2,1-2H3,(H,29,32)(H,26,27,28,30)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide?
(2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide is sourced from PubChem (CID 155253614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).