(3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide

C34H46F2N6O2 — CID 59290994

About (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide

(3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 59290994) has the molecular formula C34H46F2N6O2 and a molecular weight of 608.78 g/mol. Its IUPAC name is (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide
• PubChem CID: 59290994
• Molecular Formula: C34H46F2N6O2
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.37
• IUPAC Name: (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)[C@@H](C)[C@@H]4C)N4CCN[C@@H](C)C4)c(F)cc3c2=O)c(F)c1
• InChI: InChI=1S/C34H46F2N6O2/c1-20-14-29(22(3)23(4)34(20,5)6)39-33(41-13-11-37-21(2)18-41)40-31-17-30-26(16-28(31)36)32(43)42(19-38-30)12-10-24-8-9-25(44-7)15-27(24)35/h8-9,15-17,19-23,29,37H,10-14,18H2,1-7H3,(H,39,40)/t20-,21+,22+,23+,29+/m1/s1
• InChIKey: NIGUWUUDFGPCHS-XKYIXDNDSA-N
• XLogP: 5.69
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide (CID 59290994) is (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)[C@@H](C)[C@@H]4C)N4CCN[C@@H](C)C4)c(F)cc3c2=O)c(F)c1.

What is the InChIKey of (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide?

The InChIKey is NIGUWUUDFGPCHS-XKYIXDNDSA-N. The full InChI is InChI=1S/C34H46F2N6O2/c1-20-14-29(22(3)23(4)34(20,5)6)39-33(41-13-11-37-21(2)18-41)40-31-17-30-26(16-28(31)36)32(43)42(19-38-30)12-10-24-8-9-25(44-7)15-27(24)35/h8-9,15-17,19-23,29,37H,10-14,18H2,1-7H3,(H,39,40)/t20-,21+,22+,23+,29+/m1/s1.

What are the key properties of (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide?

(3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 608.78 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59290994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).