2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C33H37Cl2N7O2 — CID 134610670

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2Cl)nc1-c1cc2n(c1)CCN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIInChI=1S/C33H37Cl2N7O2/c1-21(2)39-9-11-40(12-10-39)26-7-8-28(27(35)17-26)37-33-36-18-22(3)31(38-33)24-16-29-32(44)42(14-13-41(29)19-24)30(20-43)23-5-4-6-25(34)15-23/h4-8,15-19,21,30,43H,9-14,20H2,1-3H3,(H,36,37,38)/t30-/m1/s1
InChIKeyWLIWQRVAWFVORY-SSEXGKCCSA-N
MW634.61 g/mol
LogP6.02
Rot. Bonds8

About 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 134610670) has the molecular formula C33H37Cl2N7O2 and a molecular weight of 634.61 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID134610670
Molecular FormulaC33H37Cl2N7O2
Molecular Weight634.61 g/mol
Exact Mass633.24
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2Cl)nc1-c1cc2n(c1)CCN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIInChI=1S/C33H37Cl2N7O2/c1-21(2)39-9-11-40(12-10-39)26-7-8-28(27(35)17-26)37-33-36-18-22(3)31(38-33)24-16-29-32(44)42(14-13-41(29)19-24)30(20-43)23-5-4-6-25(34)15-23/h4-8,15-19,21,30,43H,9-14,20H2,1-3H3,(H,36,37,38)/t30-/m1/s1
InChIKeyWLIWQRVAWFVORY-SSEXGKCCSA-N
XLogP6.02
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610704
7-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-2-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610646
7-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 145195069
2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 145195064
7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one
CID 145195046
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 91864560
6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184089
2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 165039232
6-[2-[[(2R)-butan-2-yl]amino]-5-chloropyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;6-[5-chloro-2-[(3-hydroxy-4-methylcyclopentyl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-c]pyrimidin-1-one
CID 164987538
2-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-dihydropyrrolo[1,2-c]imidazol-3-ol
CID 167109224
7-[2-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371892

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 134610670) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is Cc1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2Cl)nc1-c1cc2n(c1)CCN([C@H](CO)c1cccc(Cl)c1)C2=O.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is WLIWQRVAWFVORY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H37Cl2N7O2/c1-21(2)39-9-11-40(12-10-39)26-7-8-28(27(35)17-26)37-33-36-18-22(3)31(38-33)24-16-29-32(44)42(14-13-41(29)19-24)30(20-43)23-5-4-6-25(34)15-23/h4-8,15-19,21,30,43H,9-14,20H2,1-3H3,(H,36,37,38)/t30-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 634.61 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 134610670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).