4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H22FN9O — CID 122620132

IUPAC4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)c2ccc(F)cn2)c2cnn(C)c2n1
InChIInChI=1S/C22H22FN9O/c1-4-5-6-14-27-16(12-10-26-32(3)20(12)28-14)19-29-17(24)15-18(30-19)31-21(33)22(15,2)13-8-7-11(23)9-25-13/h7-10H,4-6H2,1-3H3,(H3,24,29,30,31,33)
InChIKeyUCOOKPSTJWIHNT-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.54
Rot. Bonds5

About 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 122620132) has the molecular formula C22H22FN9O and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID122620132
Molecular FormulaC22H22FN9O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)c2ccc(F)cn2)c2cnn(C)c2n1
InChIInChI=1S/C22H22FN9O/c1-4-5-6-14-27-16(12-10-26-32(3)20(12)28-14)19-29-17(24)15-18(30-19)31-21(33)22(15,2)13-8-7-11(23)9-25-13/h7-10H,4-6H2,1-3H3,(H3,24,29,30,31,33)
InChIKeyUCOOKPSTJWIHNT-UHFFFAOYSA-N
XLogP2.54
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118142421
4-amino-2-(8-butyl-3-methylimidazo[1,2-a]pyrazin-6-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 129021861
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118142317
4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118142292
4-amino-5-[amino(hydroxy)methyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123631423
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118151336
4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118151341
4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122632766
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide
CID 122616745
ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 155314124
4-amino-5-(4-iodophenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122616710
4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122616792

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 122620132) is 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(C)c2ccc(F)cn2)c2cnn(C)c2n1.
What is the InChIKey of 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UCOOKPSTJWIHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O/c1-4-5-6-14-27-16(12-10-26-32(3)20(12)28-14)19-29-17(24)15-18(30-19)31-21(33)22(15,2)13-8-7-11(23)9-25-13/h7-10H,4-6H2,1-3H3,(H3,24,29,30,31,33).
What are the key properties of 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 447.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 122620132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).