2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide

C25H20F2N6O3 — CID 53497134

IUPAC2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3cc(OC)nn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C25H20F2N6O3/c1-28-23-17-10-15(6-8-21(17)30-14-31-23)4-3-9-29-24(34)18-12-22(36-2)32-33(25(18)35)13-16-5-7-19(26)20(27)11-16/h5-8,10-12,14H,9,13H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyYBHFQHSLDQXPDY-UHFFFAOYSA-N
MW490.47 g/mol
LogP2.34
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide

2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide (PubChem CID 53497134) has the molecular formula C25H20F2N6O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide
PubChem CID53497134
Molecular FormulaC25H20F2N6O3
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3cc(OC)nn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C25H20F2N6O3/c1-28-23-17-10-15(6-8-21(17)30-14-31-23)4-3-9-29-24(34)18-12-22(36-2)32-33(25(18)35)13-16-5-7-19(26)20(27)11-16/h5-8,10-12,14H,9,13H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyYBHFQHSLDQXPDY-UHFFFAOYSA-N
XLogP2.34
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide (CID 53497134) is 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide is CNc1ncnc2ccc(C#CCNC(=O)c3cc(OC)nn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
The InChIKey is YBHFQHSLDQXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-28-23-17-10-15(6-8-21(17)30-14-31-23)4-3-9-29-24(34)18-12-22(36-2)32-33(25(18)35)13-16-5-7-19(26)20(27)11-16/h5-8,10-12,14H,9,13H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide?
2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 53497134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).