2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine

C22H30F2N6O2S — CID 118159178

IUPAC2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
SMILESCC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C22H30F2N6O2S/c1-15(2)25-21-22(27-19-6-7-30(33(3,31)32)14-20(19)26-21)29-10-8-28(9-11-29)13-16-4-5-17(23)12-18(16)24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,25,26)
InChIKeyLLDFGRFJUUBZCG-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.21
Rot. Bonds6

About 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine

2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine (PubChem CID 118159178) has the molecular formula C22H30F2N6O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
PubChem CID118159178
Molecular FormulaC22H30F2N6O2S
Molecular Weight480.59 g/mol
Exact Mass480.21
IUPAC Name2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
SMILESCC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C22H30F2N6O2S/c1-15(2)25-21-22(27-19-6-7-30(33(3,31)32)14-20(19)26-21)29-10-8-28(9-11-29)13-16-4-5-17(23)12-18(16)24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,25,26)
InChIKeyLLDFGRFJUUBZCG-UHFFFAOYSA-N
XLogP2.21
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
The IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine (CID 118159178) is 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine.
What is the SMILES notation for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
The canonical SMILES for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine is CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
The InChIKey is LLDFGRFJUUBZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6O2S/c1-15(2)25-21-22(27-19-6-7-30(33(3,31)32)14-20(19)26-21)29-10-8-28(9-11-29)13-16-4-5-17(23)12-18(16)24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine?
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine has a molecular weight of 480.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-6-methylsulfonyl-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 118159178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).