4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C30H38F3N7O3S — CID 139327994

IUPAC4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)CC(C)O2
InChIInChI=1S/C30H38F3N7O3S/c1-16(2)44(41,42)28-24(15-40(38-28)20-6-7-20)35-27-22(30(31,32)33)14-34-29(37-27)36-23-12-17(3)25(19-8-10-39(5)11-9-19)21-13-18(4)43-26(21)23/h12,14-16,18-20H,6-11,13H2,1-5H3,(H2,34,35,36,37)
InChIKeyBHPVNMMSBOHMQB-UHFFFAOYSA-N
MW633.74 g/mol
LogP6.14
Rot. Bonds8

About 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 139327994) has the molecular formula C30H38F3N7O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID139327994
Molecular FormulaC30H38F3N7O3S
Molecular Weight633.74 g/mol
Exact Mass633.27
IUPAC Name4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)CC(C)O2
InChIInChI=1S/C30H38F3N7O3S/c1-16(2)44(41,42)28-24(15-40(38-28)20-6-7-20)35-27-22(30(31,32)33)14-34-29(37-27)36-23-12-17(3)25(19-8-10-39(5)11-9-19)21-13-18(4)43-26(21)23/h12,14-16,18-20H,6-11,13H2,1-5H3,(H2,34,35,36,37)
InChIKeyBHPVNMMSBOHMQB-UHFFFAOYSA-N
XLogP6.14
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)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 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 139327994) is 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)CC(C)O2.
What is the InChIKey of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BHPVNMMSBOHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O3S/c1-16(2)44(41,42)28-24(15-40(38-28)20-6-7-20)35-27-22(30(31,32)33)14-34-29(37-27)36-23-12-17(3)25(19-8-10-39(5)11-9-19)21-13-18(4)43-26(21)23/h12,14-16,18-20H,6-11,13H2,1-5H3,(H2,34,35,36,37).
What are the key properties of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 633.74 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 139327994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).