8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine

C23H20F2N8O — CID 73386982

IUPAC8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(CC(F)F)c3)c2n1
InChIInChI=1S/C23H20F2N8O/c1-32-11-16(9-28-32)14-3-4-18(19(7-14)34-2)30-23-27-8-15-5-6-26-21(22(15)31-23)17-10-29-33(12-17)13-20(24)25/h3-12,20H,13H2,1-2H3,(H,27,30,31)
InChIKeyLHKNBEJQZVTLFY-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.31
Rot. Bonds7

About 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine

8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 73386982) has the molecular formula C23H20F2N8O and a molecular weight of 462.46 g/mol. Its IUPAC name is 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
PubChem CID73386982
Molecular FormulaC23H20F2N8O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(CC(F)F)c3)c2n1
InChIInChI=1S/C23H20F2N8O/c1-32-11-16(9-28-32)14-3-4-18(19(7-14)34-2)30-23-27-8-15-5-6-26-21(22(15)31-23)17-10-29-33(12-17)13-20(24)25/h3-12,20H,13H2,1-2H3,(H,27,30,31)
InChIKeyLHKNBEJQZVTLFY-UHFFFAOYSA-N
XLogP4.31
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine (CID 73386982) is 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(CC(F)F)c3)c2n1.
What is the InChIKey of 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is LHKNBEJQZVTLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O/c1-32-11-16(9-28-32)14-3-4-18(19(7-14)34-2)30-23-27-8-15-5-6-26-21(22(15)31-23)17-10-29-33(12-17)13-20(24)25/h3-12,20H,13H2,1-2H3,(H,27,30,31).
What are the key properties of 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 462.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 73386982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).