5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H23N7O — CID 134448307

IUPAC5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1nn(C)cc1Nc1nc(N)c2c(-c3coc4ccccc34)cn(C(C)C)c2n1
InChIInChI=1S/C22H23N7O/c1-12(2)29-9-15(16-11-30-18-8-6-5-7-14(16)18)19-20(23)25-22(26-21(19)29)24-17-10-28(4)27-13(17)3/h5-12H,1-4H3,(H3,23,24,25,26)
InChIKeySGRLPUGGVXTJIH-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.79
Rot. Bonds4

About 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine

5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 134448307) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID134448307
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1nn(C)cc1Nc1nc(N)c2c(-c3coc4ccccc34)cn(C(C)C)c2n1
InChIInChI=1S/C22H23N7O/c1-12(2)29-9-15(16-11-30-18-8-6-5-7-14(16)18)19-20(23)25-22(26-21(19)29)24-17-10-28(4)27-13(17)3/h5-12H,1-4H3,(H3,23,24,25,26)
InChIKeySGRLPUGGVXTJIH-UHFFFAOYSA-N
XLogP4.79
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 134448307) is 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1nn(C)cc1Nc1nc(N)c2c(-c3coc4ccccc34)cn(C(C)C)c2n1.
What is the InChIKey of 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SGRLPUGGVXTJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-12(2)29-9-15(16-11-30-18-8-6-5-7-14(16)18)19-20(23)25-22(26-21(19)29)24-17-10-28(4)27-13(17)3/h5-12H,1-4H3,(H3,23,24,25,26).
What are the key properties of 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 401.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-3-yl)-2-N-(1,3-dimethylpyrazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 134448307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).