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

C22H21F2N7O — CID 140883161

IUPAC5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1nn(C(F)F)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)cn(C(C)C)c2n1
InChIInChI=1S/C22H21F2N7O/c1-11(2)30-9-15(13-4-5-17-14(8-13)6-7-32-17)18-19(25)27-22(28-20(18)30)26-16-10-31(21(23)24)29-12(16)3/h4-11,21H,1-3H3,(H3,25,26,27,28)
InChIKeyKJMOTWFREVTFNR-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.65
Rot. Bonds5

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

5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 140883161) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID140883161
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1nn(C(F)F)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)cn(C(C)C)c2n1
InChIInChI=1S/C22H21F2N7O/c1-11(2)30-9-15(13-4-5-17-14(8-13)6-7-32-17)18-19(25)27-22(28-20(18)30)26-16-10-31(21(23)24)29-12(16)3/h4-11,21H,1-3H3,(H3,25,26,27,28)
InChIKeyKJMOTWFREVTFNR-UHFFFAOYSA-N
XLogP5.65
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 140883161) is 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1nn(C(F)F)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)cn(C(C)C)c2n1.
What is the InChIKey of 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KJMOTWFREVTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-11(2)30-9-15(13-4-5-17-14(8-13)6-7-32-17)18-19(25)27-22(28-20(18)30)26-16-10-31(21(23)24)29-12(16)3/h4-11,21H,1-3H3,(H3,25,26,27,28).
What are the key properties of 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 437.45 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-5-yl)-2-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 140883161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).