tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C35H41F2N5O4 — CID 163377988

IUPACtert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(CN)cc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)cc21
InChIInChI=1S/C35H41F2N5O4/c1-19(2)23-14-22(17-38)13-20(3)31(23)42-28-16-24(30-26(36)9-8-10-29(30)43)27(37)15-25(28)32(39-33(42)44)41-12-11-40(18-21(41)4)34(45)46-35(5,6)7/h8-10,13-16,19,21,43H,11-12,17-18,38H2,1-7H3/t21-/m0/s1
InChIKeyGZBJFPNAZRWZQM-NRFANRHFSA-N
MW633.74 g/mol
LogP6.37
Rot. Bonds5

About tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 163377988) has the molecular formula C35H41F2N5O4 and a molecular weight of 633.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID163377988
Molecular FormulaC35H41F2N5O4
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Nametert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(CN)cc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)cc21
InChIInChI=1S/C35H41F2N5O4/c1-19(2)23-14-22(17-38)13-20(3)31(23)42-28-16-24(30-26(36)9-8-10-29(30)43)27(37)15-25(28)32(39-33(42)44)41-12-11-40(18-21(41)4)34(45)46-35(5,6)7/h8-10,13-16,19,21,43H,11-12,17-18,38H2,1-7H3/t21-/m0/s1
InChIKeyGZBJFPNAZRWZQM-NRFANRHFSA-N
XLogP6.37
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 163377988) is tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cc(CN)cc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)cc21.
What is the InChIKey of tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GZBJFPNAZRWZQM-NRFANRHFSA-N. The full InChI is InChI=1S/C35H41F2N5O4/c1-19(2)23-14-22(17-38)13-20(3)31(23)42-28-16-24(30-26(36)9-8-10-29(30)43)27(37)15-25(28)32(39-33(42)44)41-12-11-40(18-21(41)4)34(45)46-35(5,6)7/h8-10,13-16,19,21,43H,11-12,17-18,38H2,1-7H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 633.74 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163377988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).