2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

C32H36N10O2 — CID 71249769

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2nnco2)ncc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O
InChIInChI=1S/C32H36N10O2/c1-21-15-28(30-38-35-20-44-30)33-18-27(21)26-16-22-17-34-32(37-29(22)42(31(26)43)14-11-39(2)3)36-23-6-8-24(9-7-23)41-13-12-40-10-4-5-25(40)19-41/h6-9,15-18,20,25H,4-5,10-14,19H2,1-3H3,(H,34,36,37)
InChIKeyQCEAMOSWLHDCDG-UHFFFAOYSA-N
MW592.71 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249769) has the molecular formula C32H36N10O2 and a molecular weight of 592.71 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249769
Molecular FormulaC32H36N10O2
Molecular Weight592.71 g/mol
Exact Mass592.30
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2nnco2)ncc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O
InChIInChI=1S/C32H36N10O2/c1-21-15-28(30-38-35-20-44-30)33-18-27(21)26-16-22-17-34-32(37-29(22)42(31(26)43)14-11-39(2)3)36-23-6-8-24(9-7-23)41-13-12-40-10-4-5-25(40)19-41/h6-9,15-18,20,25H,4-5,10-14,19H2,1-3H3,(H,34,36,37)
InChIKeyQCEAMOSWLHDCDG-UHFFFAOYSA-N
XLogP3.80
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 71249769) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2nnco2)ncc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QCEAMOSWLHDCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O2/c1-21-15-28(30-38-35-20-44-30)33-18-27(21)26-16-22-17-34-32(37-29(22)42(31(26)43)14-11-39(2)3)36-23-6-8-24(9-7-23)41-13-12-40-10-4-5-25(40)19-41/h6-9,15-18,20,25H,4-5,10-14,19H2,1-3H3,(H,34,36,37).
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 592.71 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[4-methyl-6-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).