[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate

C27H33ClFN5O3 — CID 175803895

IUPAC[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate
SMILESCCC(CC)CN1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1
InChIInChI=1S/C27H33ClFN5O3/c1-5-18(6-2)15-33-10-11-34(17(3)14-33)27(35)37-24-12-19-22(13-23(24)36-4)30-16-31-26(19)32-21-9-7-8-20(28)25(21)29/h7-9,12-13,16-18H,5-6,10-11,14-15H2,1-4H3,(H,30,31,32)/t17-/m1/s1
InChIKeyRAGWNSANLRIKMN-QGZVFWFLSA-N
MW530.04 g/mol
LogP6.12
Rot. Bonds8

About [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate (PubChem CID 175803895) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate
PubChem CID175803895
Molecular FormulaC27H33ClFN5O3
Molecular Weight530.04 g/mol
Exact Mass529.23
IUPAC Name[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate
SMILESCCC(CC)CN1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1
InChIInChI=1S/C27H33ClFN5O3/c1-5-18(6-2)15-33-10-11-34(17(3)14-33)27(35)37-24-12-19-22(13-23(24)36-4)30-16-31-26(19)32-21-9-7-8-20(28)25(21)29/h7-9,12-13,16-18H,5-6,10-11,14-15H2,1-4H3,(H,30,31,32)/t17-/m1/s1
InChIKeyRAGWNSANLRIKMN-QGZVFWFLSA-N
XLogP6.12
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate;[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1-carboxylate;methane;hydrochloride
CID 157180615
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370
2-(4-acetylpiperazin-1-yl)-1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10008213
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
2-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]-N-methylacetamide
CID 164870310
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexan-3-ol;methylcyclohexane
CID 143731387
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;N,N-dimethylacetamide;(3S)-hexan-3-ol;methylcyclohexane
CID 143731360

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate (CID 175803895) is [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate is CCC(CC)CN1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1.
What is the InChIKey of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is RAGWNSANLRIKMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-5-18(6-2)15-33-10-11-34(17(3)14-33)27(35)37-24-12-19-22(13-23(24)36-4)30-16-31-26(19)32-21-9-7-8-20(28)25(21)29/h7-9,12-13,16-18H,5-6,10-11,14-15H2,1-4H3,(H,30,31,32)/t17-/m1/s1.
What are the key properties of [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate?
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 530.04 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-4-(2-ethylbutyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175803895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).