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

C25H34F2N6O — CID 118159229

IUPAC1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one
SMILESCC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C25H34F2N6O/c1-16(2)25(34)33-8-7-21-22(15-33)29-23(28-17(3)4)24(30-21)32-11-9-31(10-12-32)14-18-5-6-19(26)13-20(18)27/h5-6,13,16-17H,7-12,14-15H2,1-4H3,(H,28,29)
InChIKeyIWFKEJLLLIHOQD-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.44
Rot. Bonds6

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

1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one (PubChem CID 118159229) has the molecular formula C25H34F2N6O and a molecular weight of 472.58 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one
PubChem CID118159229
Molecular FormulaC25H34F2N6O
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one
SMILESCC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C25H34F2N6O/c1-16(2)25(34)33-8-7-21-22(15-33)29-23(28-17(3)4)24(30-21)32-11-9-31(10-12-32)14-18-5-6-19(26)13-20(18)27/h5-6,13,16-17H,7-12,14-15H2,1-4H3,(H,28,29)
InChIKeyIWFKEJLLLIHOQD-UHFFFAOYSA-N
XLogP3.44
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-amino-6-chloro-5-[(3S)-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
CID 11995772
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 118159118
1-(2-(4-(2,4-difluorobenzyl)piperazin-1-yl)-3-(isopropylamino)-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)propan-1-one
CID 118159125
(R)-2-(4-((2,4-difluorophenyl)fluoromethyl)piperidin-1-yl)-3-(isopropylamino)-7,8-dihydropyrido[3,4-b]pyrazine-6(5H)-carbaldehyde
CID 118159126
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159145
2-(4-((2,4-difluorophenyl)fluoromethyl)piperidin-1-yl)-3-(isopropylamino)-N,N-dimethyl-7,8-dihydropyrido[3,4-b]pyrazine-6(5H)-carboxamide
CID 118159153
1-(3-(cyclobutylamino)-2-(4-(2,4-difluorobenzyl)piperazin-1-yl)-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)ethanone
CID 118159165
N-cyclopropyl-3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
CID 118159174
2-(4-(2,4-difluorobenzyl)piperazin-1-yl)-N-isopropyl-6-(methylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine
CID 118159178
[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
CID 118159193
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159198

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one (CID 118159229) is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one is CC(C)Nc1nc2c(nc1N1CCN(Cc3ccc(F)cc3F)CC1)CCN(C(=O)C(C)C)C2.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one?
The InChIKey is IWFKEJLLLIHOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O/c1-16(2)25(34)33-8-7-21-22(15-33)29-23(28-17(3)4)24(30-21)32-11-9-31(10-12-32)14-18-5-6-19(26)13-20(18)27/h5-6,13,16-17H,7-12,14-15H2,1-4H3,(H,28,29).
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one?
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one has a molecular weight of 472.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118159229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).