2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine

C21H19F2N9 — CID 123292046

IUPAC2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine
SMILESCc1ncc2c(-c3nc(N)c4c(n3)N=C(N)C4(C)C)nn(Cc3cccc(F)c3F)c2n1
InChIInChI=1S/C21H19F2N9/c1-9-26-7-11-15(18-28-16(24)13-17(29-18)30-20(25)21(13,2)3)31-32(19(11)27-9)8-10-5-4-6-12(22)14(10)23/h4-7H,8H2,1-3H3,(H4,24,25,28,29,30)
InChIKeyRSXSAXJXLBMGJN-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.78
Rot. Bonds3

About 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine

2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine (PubChem CID 123292046) has the molecular formula C21H19F2N9 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine
PubChem CID123292046
Molecular FormulaC21H19F2N9
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine
SMILESCc1ncc2c(-c3nc(N)c4c(n3)N=C(N)C4(C)C)nn(Cc3cccc(F)c3F)c2n1
InChIInChI=1S/C21H19F2N9/c1-9-26-7-11-15(18-28-16(24)13-17(29-18)30-20(25)21(13,2)3)31-32(19(11)27-9)8-10-5-4-6-12(22)14(10)23/h4-7H,8H2,1-3H3,(H4,24,25,28,29,30)
InChIKeyRSXSAXJXLBMGJN-UHFFFAOYSA-N
XLogP2.78
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-N-(3-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 145023295
6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-(2-methoxyethyl)-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 145023296
1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-amine
CID 141449115
6-amino-N-(3,3-dimethylbutyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 145023354
6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-(furan-2-ylmethyl)-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 145023275
6-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-N-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 145023343
5-cyclopropyl-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine;propanoic acid
CID 158125501
4-cyclopropyl-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 56598379
4-amino-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 139537946
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 134313590
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
5-(cyclopropylmethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 137444694

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine (CID 123292046) is 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine is Cc1ncc2c(-c3nc(N)c4c(n3)N=C(N)C4(C)C)nn(Cc3cccc(F)c3F)c2n1.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine?
The InChIKey is RSXSAXJXLBMGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N9/c1-9-26-7-11-15(18-28-16(24)13-17(29-18)30-20(25)21(13,2)3)31-32(19(11)27-9)8-10-5-4-6-12(22)14(10)23/h4-7H,8H2,1-3H3,(H4,24,25,28,29,30).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine?
2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine has a molecular weight of 435.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 123292046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).