(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one

C28H35FN6O2 — CID 146609790

IUPAC(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCOc1nc2c(c(N3C=CN(C(=O)/C=C/CN4CCC(F)C4)CC3)n1)CCN(c1cccc(C)c1C)C2
InChIInChI=1S/C28H35FN6O2/c1-20-6-4-7-25(21(20)2)35-13-10-23-24(19-35)30-28(37-3)31-27(23)34-16-14-33(15-17-34)26(36)8-5-11-32-12-9-22(29)18-32/h4-8,14,16,22H,9-13,15,17-19H2,1-3H3/b8-5+
InChIKeyUUMRVVVSMQZBGF-VMPITWQZSA-N
MW506.63 g/mol
LogP3.38
Rot. Bonds6

About (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one

(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one (PubChem CID 146609790) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
PubChem CID146609790
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCOc1nc2c(c(N3C=CN(C(=O)/C=C/CN4CCC(F)C4)CC3)n1)CCN(c1cccc(C)c1C)C2
InChIInChI=1S/C28H35FN6O2/c1-20-6-4-7-25(21(20)2)35-13-10-23-24(19-35)30-28(37-3)31-27(23)34-16-14-33(15-17-34)26(36)8-5-11-32-12-9-22(29)18-32/h4-8,14,16,22H,9-13,15,17-19H2,1-3H3/b8-5+
InChIKeyUUMRVVVSMQZBGF-VMPITWQZSA-N
XLogP3.38
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one (CID 146609790) is (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one is COc1nc2c(c(N3C=CN(C(=O)/C=C/CN4CCC(F)C4)CC3)n1)CCN(c1cccc(C)c1C)C2.
What is the InChIKey of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is UUMRVVVSMQZBGF-VMPITWQZSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-20-6-4-7-25(21(20)2)35-13-10-23-24(19-35)30-28(37-3)31-27(23)34-16-14-33(15-17-34)26(36)8-5-11-32-12-9-22(29)18-32/h4-8,14,16,22H,9-13,15,17-19H2,1-3H3/b8-5+.
What are the key properties of (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 506.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 146609790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).