2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C31H32Cl2N6O2 — CID 134610654

IUPAC2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cnc(Nc2ccc(C3CCNCC3)cc2Cl)nc1-c1cc2n(c1)CCN(C(CO)c1cccc(Cl)c1)C2=O
InChIInChI=1S/C31H32Cl2N6O2/c1-19-16-35-31(36-26-6-5-21(14-25(26)33)20-7-9-34-10-8-20)37-29(19)23-15-27-30(41)39(12-11-38(27)17-23)28(18-40)22-3-2-4-24(32)13-22/h2-6,13-17,20,28,34,40H,7-12,18H2,1H3,(H,35,36,37)
InChIKeyKFFYOJPZHKKGGK-UHFFFAOYSA-N
MW591.54 g/mol
LogP5.96
Rot. Bonds7

About 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 134610654) has the molecular formula C31H32Cl2N6O2 and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID134610654
Molecular FormulaC31H32Cl2N6O2
Molecular Weight591.54 g/mol
Exact Mass590.20
IUPAC Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cnc(Nc2ccc(C3CCNCC3)cc2Cl)nc1-c1cc2n(c1)CCN(C(CO)c1cccc(Cl)c1)C2=O
InChIInChI=1S/C31H32Cl2N6O2/c1-19-16-35-31(36-26-6-5-21(14-25(26)33)20-7-9-34-10-8-20)37-29(19)23-15-27-30(41)39(12-11-38(27)17-23)28(18-40)22-3-2-4-24(32)13-22/h2-6,13-17,20,28,34,40H,7-12,18H2,1H3,(H,35,36,37)
InChIKeyKFFYOJPZHKKGGK-UHFFFAOYSA-N
XLogP5.96
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 134610654) is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is Cc1cnc(Nc2ccc(C3CCNCC3)cc2Cl)nc1-c1cc2n(c1)CCN(C(CO)c1cccc(Cl)c1)C2=O.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is KFFYOJPZHKKGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O2/c1-19-16-35-31(36-26-6-5-21(14-25(26)33)20-7-9-34-10-8-20)37-29(19)23-15-27-30(41)39(12-11-38(27)17-23)28(18-40)22-3-2-4-24(32)13-22/h2-6,13-17,20,28,34,40H,7-12,18H2,1H3,(H,35,36,37).
What are the key properties of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 591.54 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 134610654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).