5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine

C25H20F2N6O — CID 46204345

IUPAC5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine
SMILESCc1cc(C2(c3ccnc(-c4cncnc4)c3)N=C(N)c3ncccc32)cc(C)c1OC(F)F
InChIInChI=1S/C25H20F2N6O/c1-14-8-18(9-15(2)22(14)34-24(26)27)25(19-4-3-6-32-21(19)23(28)33-25)17-5-7-31-20(10-17)16-11-29-13-30-12-16/h3-13,24H,1-2H3,(H2,28,33)
InChIKeyJHANWDLZOCIQAW-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.16
Rot. Bonds5

About 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine

5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine (PubChem CID 46204345) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine
PubChem CID46204345
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine
SMILESCc1cc(C2(c3ccnc(-c4cncnc4)c3)N=C(N)c3ncccc32)cc(C)c1OC(F)F
InChIInChI=1S/C25H20F2N6O/c1-14-8-18(9-15(2)22(14)34-24(26)27)25(19-4-3-6-32-21(19)23(28)33-25)17-5-7-31-20(10-17)16-11-29-13-30-12-16/h3-13,24H,1-2H3,(H2,28,33)
InChIKeyJHANWDLZOCIQAW-UHFFFAOYSA-N
XLogP4.16
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine?
The IUPAC name of 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine (CID 46204345) is 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine is Cc1cc(C2(c3ccnc(-c4cncnc4)c3)N=C(N)c3ncccc32)cc(C)c1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine?
The InChIKey is JHANWDLZOCIQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-14-8-18(9-15(2)22(14)34-24(26)27)25(19-4-3-6-32-21(19)23(28)33-25)17-5-7-31-20(10-17)16-11-29-13-30-12-16/h3-13,24H,1-2H3,(H2,28,33).
What are the key properties of 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine?
5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine has a molecular weight of 458.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-3,5-dimethylphenyl]-5-(2-pyrimidin-5-yl-4-pyridinyl)pyrrolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 46204345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).