4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one

C31H37ClFN5O4 — CID 163965026

IUPAC4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCC(N2CCN(C3CCOCC3)C(=O)C2)CC1
InChIInChI=1S/C31H37ClFN5O4/c1-40-27-16-26-23(31(35-19-34-26)36-25-4-2-3-24(32)30(25)33)15-28(27)42-18-20-5-7-21(8-6-20)37-11-12-38(29(39)17-37)22-9-13-41-14-10-22/h2-4,15-16,19-22H,5-14,17-18H2,1H3,(H,34,35,36)
InChIKeySKYFLQTUIMUGHN-UHFFFAOYSA-N
MW598.12 g/mol
LogP5.44
Rot. Bonds8

About 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one

4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one (PubChem CID 163965026) has the molecular formula C31H37ClFN5O4 and a molecular weight of 598.12 g/mol. Its IUPAC name is 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one
PubChem CID163965026
Molecular FormulaC31H37ClFN5O4
Molecular Weight598.12 g/mol
Exact Mass597.25
IUPAC Name4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCC(N2CCN(C3CCOCC3)C(=O)C2)CC1
InChIInChI=1S/C31H37ClFN5O4/c1-40-27-16-26-23(31(35-19-34-26)36-25-4-2-3-24(32)30(25)33)15-28(27)42-18-20-5-7-21(8-6-20)37-11-12-38(29(39)17-37)22-9-13-41-14-10-22/h2-4,15-16,19-22H,5-14,17-18H2,1H3,(H,34,35,36)
InChIKeySKYFLQTUIMUGHN-UHFFFAOYSA-N
XLogP5.44
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one
CID 143936509
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 11755502
1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 44814818
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315
4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 24999367
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384
2-morpholin-4-ylethyl 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11215112
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one?
The IUPAC name of 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one (CID 163965026) is 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one?
The canonical SMILES for 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCC(N2CCN(C3CCOCC3)C(=O)C2)CC1.
What is the InChIKey of 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one?
The InChIKey is SKYFLQTUIMUGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN5O4/c1-40-27-16-26-23(31(35-19-34-26)36-25-4-2-3-24(32)30(25)33)15-28(27)42-18-20-5-7-21(8-6-20)37-11-12-38(29(39)17-37)22-9-13-41-14-10-22/h2-4,15-16,19-22H,5-14,17-18H2,1H3,(H,34,35,36).
What are the key properties of 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one?
4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one has a molecular weight of 598.12 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]cyclohexyl]-1-(oxan-4-yl)piperazin-2-one is sourced from PubChem (CID 163965026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).