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1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C30H32F3N5O2S — CID 164983037

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

IUPAC1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1cc(-c2cc(F)c(CS(=O)(=O)Cc3ccc(F)cc3)cc2F)nc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H32F3N5O2S/c1-18-12-27(36-28-15-34-30(37-29(18)28)35-22-8-10-23(11-9-22)38(2)3)24-14-25(32)20(13-26(24)33)17-41(39,40)16-19-4-6-21(31)7-5-19/h4-7,12-15,22-23H,8-11,16-17H2,1-3H3,(H,34,35,37)
InChIKeyFTMWVWLSLCUDES-UHFFFAOYSA-N
MW583.68 g/mol
LogP5.82
Rot. Bonds8

About 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 164983037) has the molecular formula C30H32F3N5O2S and a molecular weight of 583.68 g/mol. Its IUPAC name is 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID164983037
Molecular FormulaC30H32F3N5O2S
Molecular Weight583.68 g/mol
Exact Mass583.22
IUPAC Name1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1cc(-c2cc(F)c(CS(=O)(=O)Cc3ccc(F)cc3)cc2F)nc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H32F3N5O2S/c1-18-12-27(36-28-15-34-30(37-29(18)28)35-22-8-10-23(11-9-22)38(2)3)24-14-25(32)20(13-26(24)33)17-41(39,40)16-19-4-6-21(31)7-5-19/h4-7,12-15,22-23H,8-11,16-17H2,1-3H3,(H,34,35,37)
InChIKeyFTMWVWLSLCUDES-UHFFFAOYSA-N
XLogP5.82
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-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-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 164983037) is 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1cc(-c2cc(F)c(CS(=O)(=O)Cc3ccc(F)cc3)cc2F)nc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is FTMWVWLSLCUDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2S/c1-18-12-27(36-28-15-34-30(37-29(18)28)35-22-8-10-23(11-9-22)38(2)3)24-14-25(32)20(13-26(24)33)17-41(39,40)16-19-4-6-21(31)7-5-19/h4-7,12-15,22-23H,8-11,16-17H2,1-3H3,(H,34,35,37).
What are the key properties of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 583.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 164983037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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