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

C29H32ClF2N5O5 — CID 122601963

IUPACtert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)N3CCOCC3)nc2c1F
InChIInChI=1S/C29H32ClF2N5O5/c1-29(2,3)42-28(39)37-10-8-35(9-11-37)26-17-16-18(30)21(22-19(31)6-5-7-20(22)40-4)23(32)24(17)33-25(34-26)27(38)36-12-14-41-15-13-36/h5-7,16H,8-15H2,1-4H3
InChIKeyBNEDFCQZUKHEQP-UHFFFAOYSA-N
MW604.05 g/mol
LogP4.77
Rot. Bonds4

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

tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601963) has the molecular formula C29H32ClF2N5O5 and a molecular weight of 604.05 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601963
Molecular FormulaC29H32ClF2N5O5
Molecular Weight604.05 g/mol
Exact Mass603.21
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)N3CCOCC3)nc2c1F
InChIInChI=1S/C29H32ClF2N5O5/c1-29(2,3)42-28(39)37-10-8-35(9-11-37)26-17-16-18(30)21(22-19(31)6-5-7-20(22)40-4)23(32)24(17)33-25(34-26)27(38)36-12-14-41-15-13-36/h5-7,16H,8-15H2,1-4H3
InChIKeyBNEDFCQZUKHEQP-UHFFFAOYSA-N
XLogP4.77
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.05
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

KRAS inhibitor-8
CID 137082313
1-[2-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 137082385
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010255
6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-ylquinazoline
CID 118010270
1-(4-(6-Chloro-8-fluoro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010291
tert-Butyl4-(6-chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 118010307
2-Tert-butyl-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010309
tert-Butyl 4-(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118010310
1-(4-(6-Chloro-7-(2,4-difluorophenyl)-8-methoxyquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010708
1-[4-[6-Chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122601963) is tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)N3CCOCC3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is BNEDFCQZUKHEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O5/c1-29(2,3)42-28(39)37-10-8-35(9-11-37)26-17-16-18(30)21(22-19(31)6-5-7-20(22)40-4)23(32)24(17)33-25(34-26)27(38)36-12-14-41-15-13-36/h5-7,16H,8-15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 604.05 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).