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

C26H22Cl2FN5O2 — CID 134610646

IUPAC7-[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
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-c1cc2n(c1)CCN([C@@H](CO)c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C26H22Cl2FN5O2/c1-15-12-30-26(31-21-7-6-19(29)11-20(21)28)32-24(15)17-10-22-25(36)34(9-8-33(22)13-17)23(14-35)16-2-4-18(27)5-3-16/h2-7,10-13,23,35H,8-9,14H2,1H3,(H,30,31,32)/t23-/m0/s1
InChIKeyMNQQVIPMOIQNLR-QHCPKHFHSA-N
MW526.40 g/mol
LogP5.63
Rot. Bonds6

About 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

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 (PubChem CID 134610646) has the molecular formula C26H22Cl2FN5O2 and a molecular weight of 526.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID134610646
Molecular FormulaC26H22Cl2FN5O2
Molecular Weight526.40 g/mol
Exact Mass525.11
IUPAC Name7-[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
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-c1cc2n(c1)CCN([C@@H](CO)c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C26H22Cl2FN5O2/c1-15-12-30-26(31-21-7-6-19(29)11-20(21)28)32-24(15)17-10-22-25(36)34(9-8-33(22)13-17)23(14-35)16-2-4-18(27)5-3-16/h2-7,10-13,23,35H,8-9,14H2,1H3,(H,30,31,32)/t23-/m0/s1
InChIKeyMNQQVIPMOIQNLR-QHCPKHFHSA-N
XLogP5.63
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.40
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1cc2n(c1)CCN([C@@H](CO)c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 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?
The InChIKey is MNQQVIPMOIQNLR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O2/c1-15-12-30-26(31-21-7-6-19(29)11-20(21)28)32-24(15)17-10-22-25(36)34(9-8-33(22)13-17)23(14-35)16-2-4-18(27)5-3-16/h2-7,10-13,23,35H,8-9,14H2,1H3,(H,30,31,32)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.40 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134610646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).