4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine

C26H33F3N6O2S — CID 165109591

IUPAC4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)CCC(F)(F)F)ccc1-c1cc(C)c2nc(NC3CCC(N(C)C)CC3)ncc2n1
InChIInChI=1S/C26H33F3N6O2S/c1-16-13-22(21-10-7-19(31-17(21)2)15-38(36,37)12-11-26(27,28)29)33-23-14-30-25(34-24(16)23)32-18-5-8-20(9-6-18)35(3)4/h7,10,13-14,18,20H,5-6,8-9,11-12,15H2,1-4H3,(H,30,32,34)
InChIKeyZSMBUPDHRHSUMD-UHFFFAOYSA-N
MW550.65 g/mol
LogP4.86
Rot. Bonds8

About 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 165109591) has the molecular formula C26H33F3N6O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID165109591
Molecular FormulaC26H33F3N6O2S
Molecular Weight550.65 g/mol
Exact Mass550.23
IUPAC Name4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)CCC(F)(F)F)ccc1-c1cc(C)c2nc(NC3CCC(N(C)C)CC3)ncc2n1
InChIInChI=1S/C26H33F3N6O2S/c1-16-13-22(21-10-7-19(31-17(21)2)15-38(36,37)12-11-26(27,28)29)33-23-14-30-25(34-24(16)23)32-18-5-8-20(9-6-18)35(3)4/h7,10,13-14,18,20H,5-6,8-9,11-12,15H2,1-4H3,(H,30,32,34)
InChIKeyZSMBUPDHRHSUMD-UHFFFAOYSA-N
XLogP4.86
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 165109591) is 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)CCC(F)(F)F)ccc1-c1cc(C)c2nc(NC3CCC(N(C)C)CC3)ncc2n1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is ZSMBUPDHRHSUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O2S/c1-16-13-22(21-10-7-19(31-17(21)2)15-38(36,37)12-11-26(27,28)29)33-23-14-30-25(34-24(16)23)32-18-5-8-20(9-6-18)35(3)4/h7,10,13-14,18,20H,5-6,8-9,11-12,15H2,1-4H3,(H,30,32,34).
What are the key properties of 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 550.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 165109591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).