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1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C31H34ClF2N5O3S — CID 160902669

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1c(F)c(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C31H34ClF2N5O3S/c1-5-21-28(34)22(14-18-16-35-31(38-29(18)21)36-19-10-12-20(13-11-19)39(2)3)23-15-25(33)26(37-30(23)42-4)17-43(40,41)27-9-7-6-8-24(27)32/h6-9,14-16,19-20H,5,10-13,17H2,1-4H3,(H,35,36,38)
InChIKeySPSHCEMMQBKKGQ-UHFFFAOYSA-N
MW630.16 g/mol
LogP6.45
Rot. Bonds9

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 160902669) has the molecular formula C31H34ClF2N5O3S and a molecular weight of 630.16 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID160902669
Molecular FormulaC31H34ClF2N5O3S
Molecular Weight630.16 g/mol
Exact Mass629.20
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1c(F)c(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C31H34ClF2N5O3S/c1-5-21-28(34)22(14-18-16-35-31(38-29(18)21)36-19-10-12-20(13-11-19)39(2)3)23-15-25(33)26(37-30(23)42-4)17-43(40,41)27-9-7-6-8-24(27)32/h6-9,14-16,19-20H,5,10-13,17H2,1-4H3,(H,35,36,38)
InChIKeySPSHCEMMQBKKGQ-UHFFFAOYSA-N
XLogP6.45
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.16
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 160902669) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1c(F)c(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is SPSHCEMMQBKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O3S/c1-5-21-28(34)22(14-18-16-35-31(38-29(18)21)36-19-10-12-20(13-11-19)39(2)3)23-15-25(33)26(37-30(23)42-4)17-43(40,41)27-9-7-6-8-24(27)32/h6-9,14-16,19-20H,5,10-13,17H2,1-4H3,(H,35,36,38).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 630.16 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 160902669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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