(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one

C32H34FN5O — CID 146746012

IUPAC(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ncnc3c2CCCC3)c1
InChIInChI=1S/C32H34FN5O/c1-20-13-23(9-10-28(20)33)27(22-7-8-22)17-30(39)24-14-21(18-38-12-11-37(2)32(38)34)15-25(16-24)31-26-5-3-4-6-29(26)35-19-36-31/h9-16,19,22,27,34H,3-8,17-18H2,1-2H3/b34-32+/t27-/m0/s1
InChIKeyRMAHXKWCABXQLP-ONMROABBSA-N
MW523.66 g/mol
LogP5.90
Rot. Bonds8

About (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one

(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one (PubChem CID 146746012) has the molecular formula C32H34FN5O and a molecular weight of 523.66 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one
PubChem CID146746012
Molecular FormulaC32H34FN5O
Molecular Weight523.66 g/mol
Exact Mass523.27
IUPAC Name(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ncnc3c2CCCC3)c1
InChIInChI=1S/C32H34FN5O/c1-20-13-23(9-10-28(20)33)27(22-7-8-22)17-30(39)24-14-21(18-38-12-11-37(2)32(38)34)15-25(16-24)31-26-5-3-4-6-29(26)35-19-36-31/h9-16,19,22,27,34H,3-8,17-18H2,1-2H3/b34-32+/t27-/m0/s1
InChIKeyRMAHXKWCABXQLP-ONMROABBSA-N
XLogP5.90
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one?
The IUPAC name of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one (CID 146746012) is (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one.
What is the SMILES notation for (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one?
The canonical SMILES for (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ncnc3c2CCCC3)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one?
The InChIKey is RMAHXKWCABXQLP-ONMROABBSA-N. The full InChI is InChI=1S/C32H34FN5O/c1-20-13-23(9-10-28(20)33)27(22-7-8-22)17-30(39)24-14-21(18-38-12-11-37(2)32(38)34)15-25(16-24)31-26-5-3-4-6-29(26)35-19-36-31/h9-16,19,22,27,34H,3-8,17-18H2,1-2H3/b34-32+/t27-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one?
(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one has a molecular weight of 523.66 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(5,6,7,8-tetrahydroquinazolin-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 146746012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).