N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide

C27H31F3N6O3 — CID 57441983

About N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide

N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 57441983) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 57441983
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CN(C)C(=O)C(F)(F)F)c3)nc2n1
• InChI: InChI=1S/C27H31F3N6O3/c1-17-15-38-11-9-35(17)24-21-7-8-22(31-23(21)32-26(33-24)36-10-12-39-16-18(36)2)20-6-4-5-19(13-20)14-34(3)25(37)27(28,29)30/h4-8,13,17-18H,9-12,14-16H2,1-3H3/t17-,18-/m0/s1
• InChIKey: FOSSXGJALYNMIF-ROUUACIJSA-N
• XLogP: 3.66
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 57441983) is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CN(C)C(=O)C(F)(F)F)c3)nc2n1.

What is the InChIKey of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is FOSSXGJALYNMIF-ROUUACIJSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-17-15-38-11-9-35(17)24-21-7-8-22(31-23(21)32-26(33-24)36-10-12-39-16-18(36)2)20-6-4-5-19(13-20)14-34(3)25(37)27(28,29)30/h4-8,13,17-18H,9-12,14-16H2,1-3H3/t17-,18-/m0/s1.

What are the key properties of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide?

N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 544.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 57441983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).