6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one

C23H20F2N6O — CID 3233281

IUPAC6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C23H20F2N6O/c1-29-7-9-30(10-8-29)23-26-14-19-21(28-23)31(18-5-3-2-4-6-18)22(32)20(27-19)15-11-16(24)13-17(25)12-15/h2-6,11-14H,7-10H2,1H3
InChIKeyILQRFJKSMSHYMW-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.87
Rot. Bonds3

About 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one

6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one (PubChem CID 3233281) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one
PubChem CID3233281
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C23H20F2N6O/c1-29-7-9-30(10-8-29)23-26-14-19-21(28-23)31(18-5-3-2-4-6-18)22(32)20(27-19)15-11-16(24)13-17(25)12-15/h2-6,11-14H,7-10H2,1H3
InChIKeyILQRFJKSMSHYMW-UHFFFAOYSA-N
XLogP2.87
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Netupitant
CID 6451149
Gnf6231
CID 46927297
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
(3-Fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
CID 76283989
4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
CID 142580242
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
3-amino-N-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68187352
4-fluoro-N-[(1S,2S)-2-methyl-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580265
8-(4-Aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360635

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one (CID 3233281) is 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one is CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one?
The InChIKey is ILQRFJKSMSHYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-29-7-9-30(10-8-29)23-26-14-19-21(28-23)31(18-5-3-2-4-6-18)22(32)20(27-19)15-11-16(24)13-17(25)12-15/h2-6,11-14H,7-10H2,1H3.
What are the key properties of 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one?
6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one has a molecular weight of 434.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one is sourced from PubChem (CID 3233281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).