2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide

C33H38ClFN6O3S — CID 167194621

IUPAC2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(NC(=O)C(N)C(C)C)CC3)nc12
InChIInChI=1S/C33H38ClFN6O3S/c1-4-20-15-22(21-9-14-28(27(35)17-21)41-45(43,44)29-8-6-5-7-26(29)34)16-23-18-37-33(40-31(20)23)39-25-12-10-24(11-13-25)38-32(42)30(36)19(2)3/h5-9,14-19,24-25,30,41H,4,10-13,36H2,1-3H3,(H,38,42)(H,37,39,40)
InChIKeyJJHZNVHIYNLLTP-UHFFFAOYSA-N
MW653.22 g/mol
LogP6.28
Rot. Bonds10

About 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide

2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide (PubChem CID 167194621) has the molecular formula C33H38ClFN6O3S and a molecular weight of 653.22 g/mol. Its IUPAC name is 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
PubChem CID167194621
Molecular FormulaC33H38ClFN6O3S
Molecular Weight653.22 g/mol
Exact Mass652.24
IUPAC Name2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(NC(=O)C(N)C(C)C)CC3)nc12
InChIInChI=1S/C33H38ClFN6O3S/c1-4-20-15-22(21-9-14-28(27(35)17-21)41-45(43,44)29-8-6-5-7-26(29)34)16-23-18-37-33(40-31(20)23)39-25-12-10-24(11-13-25)38-32(42)30(36)19(2)3/h5-9,14-19,24-25,30,41H,4,10-13,36H2,1-3H3,(H,38,42)(H,37,39,40)
InChIKeyJJHZNVHIYNLLTP-UHFFFAOYSA-N
XLogP6.28
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide (CID 167194621) is 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(NC(=O)C(N)C(C)C)CC3)nc12.
What is the InChIKey of 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is JJHZNVHIYNLLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O3S/c1-4-20-15-22(21-9-14-28(27(35)17-21)41-45(43,44)29-8-6-5-7-26(29)34)16-23-18-37-33(40-31(20)23)39-25-12-10-24(11-13-25)38-32(42)30(36)19(2)3/h5-9,14-19,24-25,30,41H,4,10-13,36H2,1-3H3,(H,38,42)(H,37,39,40).
What are the key properties of 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide?
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide has a molecular weight of 653.22 g/mol, XLogP of 6.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 167194621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).