(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

About (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 58730549) has the molecular formula C37H53FN8O2 and a molecular weight of 660.88 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name	(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
PubChem CID	58730549
Molecular Formula	C37H53FN8O2
Molecular Weight	660.88 g/mol
Exact Mass	660.43
IUPAC Name	(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
SMILES	COc1ccc(CCn2c(N3CCN(C)CC3)nc3cc(N/C(=N/[C@H]4CCC(C)(C)C[C@@H]4C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
InChI	InChI=1S/C37H53FN8O2/c1-25-23-37(3,4)13-11-32(25)41-35(45-16-14-39-26(2)24-45)40-28-8-10-30-33(21-28)42-36(44-19-17-43(5)18-20-44)46(34(30)47)15-12-27-7-9-29(48-6)22-31(27)38/h7-10,21-22,25-26,32,39H,11-20,23-24H2,1-6H3,(H,40,41)/t25-,26-,32-/m0/s1
InChIKey	XQICQJFXXPAQKC-ZDQHWEPJSA-N
XLogP	4.82
TPSA	90.26 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (CID 58730549) is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(N3CCN(C)CC3)nc3cc(N/C(=N/[C@H]4CCC(C)(C)C[C@@H]4C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1.

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

The InChIKey is XQICQJFXXPAQKC-ZDQHWEPJSA-N. The full InChI is InChI=1S/C37H53FN8O2/c1-25-23-37(3,4)13-11-32(25)41-35(45-16-14-39-26(2)24-45)40-28-8-10-30-33(21-28)42-36(44-19-17-43(5)18-20-44)46(34(30)47)15-12-27-7-9-29(48-6)22-31(27)38/h7-10,21-22,25-26,32,39H,11-20,23-24H2,1-6H3,(H,40,41)/t25-,26-,32-/m0/s1.

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

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 660.88 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58730549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).