1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

C26H32F2N6O3 — CID 177190956

IUPAC1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CC(O)C3)nc2cn1
InChIInChI=1S/C26H32F2N6O3/c1-26(2,37)23(36)21-12-20-22(13-29-21)31-24(30-17-10-18(35)11-17)25(32-20)34-7-5-33(6-8-34)14-15-3-4-16(27)9-19(15)28/h3-4,9,12-13,17-18,23,35-37H,5-8,10-11,14H2,1-2H3,(H,30,31)
InChIKeyHUXDCXNCFUQCQI-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.36
Rot. Bonds7

About 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol

1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (PubChem CID 177190956) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
PubChem CID177190956
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)c1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CC(O)C3)nc2cn1
InChIInChI=1S/C26H32F2N6O3/c1-26(2,37)23(36)21-12-20-22(13-29-21)31-24(30-17-10-18(35)11-17)25(32-20)34-7-5-33(6-8-34)14-15-3-4-16(27)9-19(15)28/h3-4,9,12-13,17-18,23,35-37H,5-8,10-11,14H2,1-2H3,(H,30,31)
InChIKeyHUXDCXNCFUQCQI-UHFFFAOYSA-N
XLogP2.36
TPSA117.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

(1S)-1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 170794218
1-[3-[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 170793920
1-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-3-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
CID 177191026
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(ethylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
CID 177190927
1-[2-amino-3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177190913
3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol
CID 170793721
[4-[[4-[2-(cyclopropylamino)-7-methylpyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methyl]-3-fluorophenyl]methanol
CID 129256804
2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118320415
2-[4-[[4-(difluoromethoxy)-2-fluorophenyl]methyl]piperazin-1-yl]-7-methyl-N-[(3S)-oxolan-3-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118320514
2-(cyclopropylamino)-3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-5-carbonitrile
CID 90037467
3-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine
CID 90039147
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118308589

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol (CID 177190956) is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is CC(C)(O)C(O)c1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CC(O)C3)nc2cn1.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
The InChIKey is HUXDCXNCFUQCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-26(2,37)23(36)21-12-20-22(13-29-21)31-24(30-17-10-18(35)11-17)25(32-20)34-7-5-33(6-8-34)14-15-3-4-16(27)9-19(15)28/h3-4,9,12-13,17-18,23,35-37H,5-8,10-11,14H2,1-2H3,(H,30,31).
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol?
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol has a molecular weight of 514.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 177190956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).