6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C23H26FN7O4 — CID 68741591

IUPAC6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(C[C@@H]4CN(C(C)=O)CCO4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C23H26FN7O4/c1-14-26-19(21-13-31(29-28-21)12-17-11-30(15(2)32)6-7-35-17)9-20(27-14)23(33)25-10-16-4-5-18(24)22(8-16)34-3/h4-5,8-9,13,17H,6-7,10-12H2,1-3H3,(H,25,33)/t17-/m0/s1
InChIKeyCROZLSWQEAWCIY-KRWDZBQOSA-N
MW483.50 g/mol
LogP1.37
Rot. Bonds7

About 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 68741591) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID68741591
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3cn(C[C@@H]4CN(C(C)=O)CCO4)nn3)nc(C)n2)ccc1F
InChIInChI=1S/C23H26FN7O4/c1-14-26-19(21-13-31(29-28-21)12-17-11-30(15(2)32)6-7-35-17)9-20(27-14)23(33)25-10-16-4-5-18(24)22(8-16)34-3/h4-5,8-9,13,17H,6-7,10-12H2,1-3H3,(H,25,33)/t17-/m0/s1
InChIKeyCROZLSWQEAWCIY-KRWDZBQOSA-N
XLogP1.37
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 68741591) is 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(-c3cn(C[C@@H]4CN(C(C)=O)CCO4)nn3)nc(C)n2)ccc1F.
What is the InChIKey of 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is CROZLSWQEAWCIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-14-26-19(21-13-31(29-28-21)12-17-11-30(15(2)32)6-7-35-17)9-20(27-14)23(33)25-10-16-4-5-18(24)22(8-16)34-3/h4-5,8-9,13,17H,6-7,10-12H2,1-3H3,(H,25,33)/t17-/m0/s1.
What are the key properties of 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 68741591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).