(2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide

C25H31FN6O2 — CID 155253735

IUPAC(2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCO[C@@H](C(C)(C)C)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C25H31FN6O2/c1-14-9-19(26)20(30-24(33)32-7-8-34-21(13-32)25(3,4)5)11-17(14)18-10-16-12-28-23(27-6)31-22(16)29-15(18)2/h9-12,21H,7-8,13H2,1-6H3,(H,30,33)(H,27,28,29,31)/t21-/m1/s1
InChIKeyLOUQWVVKTOYYNH-OAQYLSRUSA-N
MW466.56 g/mol
LogP4.77
Rot. Bonds3

About (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide

(2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide (PubChem CID 155253735) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
PubChem CID155253735
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name(2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCO[C@@H](C(C)(C)C)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C25H31FN6O2/c1-14-9-19(26)20(30-24(33)32-7-8-34-21(13-32)25(3,4)5)11-17(14)18-10-16-12-28-23(27-6)31-22(16)29-15(18)2/h9-12,21H,7-8,13H2,1-6H3,(H,30,33)(H,27,28,29,31)/t21-/m1/s1
InChIKeyLOUQWVVKTOYYNH-OAQYLSRUSA-N
XLogP4.77
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide (CID 155253735) is (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CCO[C@@H](C(C)(C)C)C4)c(F)cc3C)c(C)nc2n1.
What is the InChIKey of (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is LOUQWVVKTOYYNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-14-9-19(26)20(30-24(33)32-7-8-34-21(13-32)25(3,4)5)11-17(14)18-10-16-12-28-23(27-6)31-22(16)29-15(18)2/h9-12,21H,7-8,13H2,1-6H3,(H,30,33)(H,27,28,29,31)/t21-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide?
(2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 155253735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).