N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine

C25H31F2N7O2S — CID 71113368

IUPACN-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cc2)CC1
InChIInChI=1S/C25H31F2N7O2S/c1-2-37(35,36)34-13-11-33(12-14-34)20-5-3-18(4-6-20)21-15-22-23(30-10-9-29-22)24(32-21)31-17-19-16-28-8-7-25(19,26)27/h3-6,9-10,15,19,28H,2,7-8,11-14,16-17H2,1H3,(H,31,32)
InChIKeyIRYJBDUAPVYIKE-UHFFFAOYSA-N
MW531.63 g/mol
LogP2.82
Rot. Bonds7

About N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine

N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 71113368) has the molecular formula C25H31F2N7O2S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID71113368
Molecular FormulaC25H31F2N7O2S
Molecular Weight531.63 g/mol
Exact Mass531.22
IUPAC NameN-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cc2)CC1
InChIInChI=1S/C25H31F2N7O2S/c1-2-37(35,36)34-13-11-33(12-14-34)20-5-3-18(4-6-20)21-15-22-23(30-10-9-29-22)24(32-21)31-17-19-16-28-8-7-25(19,26)27/h3-6,9-10,15,19,28H,2,7-8,11-14,16-17H2,1H3,(H,31,32)
InChIKeyIRYJBDUAPVYIKE-UHFFFAOYSA-N
XLogP2.82
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine (CID 71113368) is N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine is CCS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cc2)CC1.
What is the InChIKey of N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is IRYJBDUAPVYIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2S/c1-2-37(35,36)34-13-11-33(12-14-34)20-5-3-18(4-6-20)21-15-22-23(30-10-9-29-22)24(32-21)31-17-19-16-28-8-7-25(19,26)27/h3-6,9-10,15,19,28H,2,7-8,11-14,16-17H2,1H3,(H,31,32).
What are the key properties of N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine?
N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 531.63 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluoropiperidin-3-yl)methyl]-7-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 71113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).