2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H20F5N7O2 — CID 158637673

IUPAC2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCNc1nc(-c2cccnc2OC(F)F)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C25H20F5N7O2/c1-31-19-16-10-18(38)37(22(16)35-20(34-19)15-4-3-9-32-23(15)39-24(26)27)11-13-5-7-14(8-6-13)21-33-17(12-36(21)2)25(28,29)30/h3-9,12,24H,10-11H2,1-2H3,(H,31,34,35)
InChIKeyCIXGATZFIIGQQT-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.69
Rot. Bonds7

About 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158637673) has the molecular formula C25H20F5N7O2 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158637673
Molecular FormulaC25H20F5N7O2
Molecular Weight545.47 g/mol
Exact Mass545.16
IUPAC Name2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCNc1nc(-c2cccnc2OC(F)F)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C25H20F5N7O2/c1-31-19-16-10-18(38)37(22(16)35-20(34-19)15-4-3-9-32-23(15)39-24(26)27)11-13-5-7-14(8-6-13)21-33-17(12-36(21)2)25(28,29)30/h3-9,12,24H,10-11H2,1-2H3,(H,31,34,35)
InChIKeyCIXGATZFIIGQQT-UHFFFAOYSA-N
XLogP4.69
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158637673) is 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CNc1nc(-c2cccnc2OC(F)F)nc2c1CC(=O)N2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CIXGATZFIIGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O2/c1-31-19-16-10-18(38)37(22(16)35-20(34-19)15-4-3-9-32-23(15)39-24(26)27)11-13-5-7-14(8-6-13)21-33-17(12-36(21)2)25(28,29)30/h3-9,12,24H,10-11H2,1-2H3,(H,31,34,35).
What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 545.47 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158637673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).