N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide

C23H27FN6O2 — CID 171106960

IUPACN-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cc(F)cc([C@@H](C)NC(=O)c2cn(-c3nc(NC4CCOCC4)ncc3C)cn2)c1
InChIInChI=1S/C23H27FN6O2/c1-14-8-17(10-18(24)9-14)16(3)27-22(31)20-12-30(13-26-20)21-15(2)11-25-23(29-21)28-19-4-6-32-7-5-19/h8-13,16,19H,4-7H2,1-3H3,(H,27,31)(H,25,28,29)/t16-/m1/s1
InChIKeyBQAYFBQULMHNBI-MRXNPFEDSA-N
MW438.51 g/mol
LogP3.50
Rot. Bonds6

About N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide

N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 171106960) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
PubChem CID171106960
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC NameN-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cc(F)cc([C@@H](C)NC(=O)c2cn(-c3nc(NC4CCOCC4)ncc3C)cn2)c1
InChIInChI=1S/C23H27FN6O2/c1-14-8-17(10-18(24)9-14)16(3)27-22(31)20-12-30(13-26-20)21-15(2)11-25-23(29-21)28-19-4-6-32-7-5-19/h8-13,16,19H,4-7H2,1-3H3,(H,27,31)(H,25,28,29)/t16-/m1/s1
InChIKeyBQAYFBQULMHNBI-MRXNPFEDSA-N
XLogP3.50
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide (CID 171106960) is N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide is Cc1cc(F)cc([C@@H](C)NC(=O)c2cn(-c3nc(NC4CCOCC4)ncc3C)cn2)c1.
What is the InChIKey of N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is BQAYFBQULMHNBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-14-8-17(10-18(24)9-14)16(3)27-22(31)20-12-30(13-26-20)21-15(2)11-25-23(29-21)28-19-4-6-32-7-5-19/h8-13,16,19H,4-7H2,1-3H3,(H,27,31)(H,25,28,29)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide?
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 171106960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).