4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C27H35F2N7O2S — CID 160940886

IUPAC4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(NC4CCC(N5CCCCC5)CC4)nc23)c1F
InChIInChI=1S/C27H35F2N7O2S/c1-2-14-39(37,38)16-18-6-11-21(28)24(23(18)29)34-26-25-22(31-17-32-26)15-30-27(35-25)33-19-7-9-20(10-8-19)36-12-4-3-5-13-36/h6,11,15,17,19-20H,2-5,7-10,12-14,16H2,1H3,(H,30,33,35)(H,31,32,34)
InChIKeyJVENJVHOYRXDGG-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.98
Rot. Bonds9

About 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 160940886) has the molecular formula C27H35F2N7O2S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID160940886
Molecular FormulaC27H35F2N7O2S
Molecular Weight559.69 g/mol
Exact Mass559.25
IUPAC Name4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(NC4CCC(N5CCCCC5)CC4)nc23)c1F
InChIInChI=1S/C27H35F2N7O2S/c1-2-14-39(37,38)16-18-6-11-21(28)24(23(18)29)34-26-25-22(31-17-32-26)15-30-27(35-25)33-19-7-9-20(10-8-19)36-12-4-3-5-13-36/h6,11,15,17,19-20H,2-5,7-10,12-14,16H2,1H3,(H,30,33,35)(H,31,32,34)
InChIKeyJVENJVHOYRXDGG-UHFFFAOYSA-N
XLogP4.98
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 160940886) is 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(NC4CCC(N5CCCCC5)CC4)nc23)c1F.
What is the InChIKey of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is JVENJVHOYRXDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7O2S/c1-2-14-39(37,38)16-18-6-11-21(28)24(23(18)29)34-26-25-22(31-17-32-26)15-30-27(35-25)33-19-7-9-20(10-8-19)36-12-4-3-5-13-36/h6,11,15,17,19-20H,2-5,7-10,12-14,16H2,1H3,(H,30,33,35)(H,31,32,34).
What are the key properties of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 559.69 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-(4-piperidin-1-ylcyclohexyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 160940886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).