8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine

C23H22F2N6O — CID 148509114

IUPAC8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Cc1ncc2ccnc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C23H22F2N6O/c1-30-13-18(12-28-30)15-3-4-16(19(9-15)32-2)10-20-27-11-17-5-7-26-22(21(17)29-20)31-8-6-23(24,25)14-31/h3-5,7,9,11-13H,6,8,10,14H2,1-2H3
InChIKeyMMDIZCIFBKJABA-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.87
Rot. Bonds5

About 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine

8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine (PubChem CID 148509114) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine
PubChem CID148509114
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Cc1ncc2ccnc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C23H22F2N6O/c1-30-13-18(12-28-30)15-3-4-16(19(9-15)32-2)10-20-27-11-17-5-7-26-22(21(17)29-20)31-8-6-23(24,25)14-31/h3-5,7,9,11-13H,6,8,10,14H2,1-2H3
InChIKeyMMDIZCIFBKJABA-UHFFFAOYSA-N
XLogP3.87
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(3-methylpyrrolidin-1-yl)pyrido[3,4-d]pyrimidine
CID 147495459
2-[[2-ethoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidine
CID 147576638
N-(2,2-dimethylpropyl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5-methylpyrido[3,4-d]pyrimidin-8-amine
CID 147736244
1-[2-[[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
CID 147484392
N-(2,2-dimethylpropyl)-2-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]pyrido[3,4-d]pyrimidin-8-amine
CID 146864840
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90001440
ethyl 2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]acetate
CID 139561792
(3R)-3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-indazole
CID 130372471
4-(3,3-difluoropyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 118190112
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
CID 90004661
8-N-(3-methoxy-2,2-dimethylpropyl)-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386983
1-(4,4-difluorocyclohexyl)-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
CID 147773317

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine?
The IUPAC name of 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine (CID 148509114) is 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine?
The canonical SMILES for 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine is COc1cc(-c2cnn(C)c2)ccc1Cc1ncc2ccnc(N3CCC(F)(F)C3)c2n1.
What is the InChIKey of 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine?
The InChIKey is MMDIZCIFBKJABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-30-13-18(12-28-30)15-3-4-16(19(9-15)32-2)10-20-27-11-17-5-7-26-22(21(17)29-20)31-8-6-23(24,25)14-31/h3-5,7,9,11-13H,6,8,10,14H2,1-2H3.
What are the key properties of 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine?
8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine has a molecular weight of 436.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 148509114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).