2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C30H26F4N8O — CID 71286145

IUPAC2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncc2c(-c3nc4c(c(N(CCC(F)(F)F)c5ccccc5)n3)C(C)(C)C(=O)N4)nn(Cc3ccccc3F)c2n1
InChIInChI=1S/C30H26F4N8O/c1-17-35-15-20-23(40-42(26(20)36-17)16-18-9-7-8-12-21(18)31)25-37-24-22(29(2,3)28(43)39-24)27(38-25)41(14-13-30(32,33)34)19-10-5-4-6-11-19/h4-12,15H,13-14,16H2,1-3H3,(H,37,38,39,43)
InChIKeyNNZWIDMEABCQTP-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.10
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71286145) has the molecular formula C30H26F4N8O and a molecular weight of 590.59 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71286145
Molecular FormulaC30H26F4N8O
Molecular Weight590.59 g/mol
Exact Mass590.22
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncc2c(-c3nc4c(c(N(CCC(F)(F)F)c5ccccc5)n3)C(C)(C)C(=O)N4)nn(Cc3ccccc3F)c2n1
InChIInChI=1S/C30H26F4N8O/c1-17-35-15-20-23(40-42(26(20)36-17)16-18-9-7-8-12-21(18)31)25-37-24-22(29(2,3)28(43)39-24)27(38-25)41(14-13-30(32,33)34)19-10-5-4-6-11-19/h4-12,15H,13-14,16H2,1-3H3,(H,37,38,39,43)
InChIKeyNNZWIDMEABCQTP-UHFFFAOYSA-N
XLogP6.10
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71286145) is 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ncc2c(-c3nc4c(c(N(CCC(F)(F)F)c5ccccc5)n3)C(C)(C)C(=O)N4)nn(Cc3ccccc3F)c2n1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NNZWIDMEABCQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N8O/c1-17-35-15-20-23(40-42(26(20)36-17)16-18-9-7-8-12-21(18)31)25-37-24-22(29(2,3)28(43)39-24)27(38-25)41(14-13-30(32,33)34)19-10-5-4-6-11-19/h4-12,15H,13-14,16H2,1-3H3,(H,37,38,39,43).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 590.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-4-[N-(3,3,3-trifluoropropyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71286145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).