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

C31H34ClF2N5O2S — CID 157327226

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

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C31H34ClF2N5O2S/c1-5-22-29(34)24(14-19-16-35-31(38-30(19)22)37-20-10-12-21(13-11-20)39(3)4)23-15-26(33)27(36-18(23)2)17-42(40,41)28-9-7-6-8-25(28)32/h6-9,14-16,20-21H,5,10-13,17H2,1-4H3,(H,35,37,38)
InChIKeyBEWIXGUDUOLWPY-UHFFFAOYSA-N
MW614.16 g/mol
LogP6.75
Rot. Bonds8

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 157327226) has the molecular formula C31H34ClF2N5O2S and a molecular weight of 614.16 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID157327226
Molecular FormulaC31H34ClF2N5O2S
Molecular Weight614.16 g/mol
Exact Mass613.21
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C31H34ClF2N5O2S/c1-5-22-29(34)24(14-19-16-35-31(38-30(19)22)37-20-10-12-21(13-11-20)39(3)4)23-15-26(33)27(36-18(23)2)17-42(40,41)28-9-7-6-8-25(28)32/h6-9,14-16,20-21H,5,10-13,17H2,1-4H3,(H,35,37,38)
InChIKeyBEWIXGUDUOLWPY-UHFFFAOYSA-N
XLogP6.75
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.16
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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-methyl-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-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 157327226) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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-methyl-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-methyl-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)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is BEWIXGUDUOLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O2S/c1-5-22-29(34)24(14-19-16-35-31(38-30(19)22)37-20-10-12-21(13-11-20)39(3)4)23-15-26(33)27(36-18(23)2)17-42(40,41)28-9-7-6-8-25(28)32/h6-9,14-16,20-21H,5,10-13,17H2,1-4H3,(H,35,37,38).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-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-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 614.16 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 157327226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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