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

C30H32ClF2N7O3 — CID 131965147

IUPACtert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CNCc3ncccn3)nc2c1F
InChIInChI=1S/C30H32ClF2N7O3/c1-30(2,3)43-29(41)40-13-11-39(12-14-40)28-18-15-19(31)24(25-20(32)7-5-8-21(25)42-4)26(33)27(18)37-23(38-28)17-34-16-22-35-9-6-10-36-22/h5-10,15,34H,11-14,16-17H2,1-4H3
InChIKeyMEVDHXAJZLUQGG-UHFFFAOYSA-N
MW612.08 g/mol
LogP5.37
Rot. Bonds7

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

tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 131965147) has the molecular formula C30H32ClF2N7O3 and a molecular weight of 612.08 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID131965147
Molecular FormulaC30H32ClF2N7O3
Molecular Weight612.08 g/mol
Exact Mass611.22
IUPAC Nametert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CNCc3ncccn3)nc2c1F
InChIInChI=1S/C30H32ClF2N7O3/c1-30(2,3)43-29(41)40-13-11-39(12-14-40)28-18-15-19(31)24(25-20(32)7-5-8-21(25)42-4)26(33)27(18)37-23(38-28)17-34-16-22-35-9-6-10-36-22/h5-10,15,34H,11-14,16-17H2,1-4H3
InChIKeyMEVDHXAJZLUQGG-UHFFFAOYSA-N
XLogP5.37
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 122602157
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;methanol;morpholine;prop-2-enoyl chloride;hydrochloride
CID 158550860
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-methylsulfonylpiperazin-1-yl)quinazoline;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;2-[6-chloro-8-fluoro-4-(4-methylsulfonylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-methoxyphenyl)boronic acid;tribromoborane
CID 158565856
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate (CID 131965147) is tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]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-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CNCc3ncccn3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is MEVDHXAJZLUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N7O3/c1-30(2,3)43-29(41)40-13-11-39(12-14-40)28-18-15-19(31)24(25-20(32)7-5-8-21(25)42-4)26(33)27(18)37-23(38-28)17-34-16-22-35-9-6-10-36-22/h5-10,15,34H,11-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 612.08 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 131965147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).