tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C34H42ClF2N7O3 — CID 122602066

IUPACtert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F
InChIInChI=1S/C34H42ClF2N7O3/c1-34(2,3)47-33(45)43-16-14-42(15-17-43)31-23-18-24(35)27(28-25(36)6-5-7-26(28)46-4)29(37)30(23)38-32(39-31)44-19-22(20-44)41-12-10-40(11-13-41)21-8-9-21/h5-7,18,21-22H,8-17,19-20H2,1-4H3
InChIKeyYHTJRVKMBUGHSW-UHFFFAOYSA-N
MW670.21 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122602066) has the molecular formula C34H42ClF2N7O3 and a molecular weight of 670.21 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122602066
Molecular FormulaC34H42ClF2N7O3
Molecular Weight670.21 g/mol
Exact Mass669.30
IUPAC Nametert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F
InChIInChI=1S/C34H42ClF2N7O3/c1-34(2,3)47-33(45)43-16-14-42(15-17-43)31-23-18-24(35)27(28-25(36)6-5-7-26(28)46-4)29(37)30(23)38-32(39-31)44-19-22(20-44)41-12-10-40(11-13-41)21-8-9-21/h5-7,18,21-22H,8-17,19-20H2,1-4H3
InChIKeyYHTJRVKMBUGHSW-UHFFFAOYSA-N
XLogP5.26
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-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 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122602066) is tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CC(N4CCN(C5CC5)CC4)C3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YHTJRVKMBUGHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF2N7O3/c1-34(2,3)47-33(45)43-16-14-42(15-17-43)31-23-18-24(35)27(28-25(36)6-5-7-26(28)46-4)29(37)30(23)38-32(39-31)44-19-22(20-44)41-12-10-40(11-13-41)21-8-9-21/h5-7,18,21-22H,8-17,19-20H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 670.21 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122602066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).