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

C29H36F3N7O3S — CID 138597255

IUPAC4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C29H36F3N7O3S/c1-15(2)43(40,41)27-23(14-39(38-27)19-5-6-19)35-26-21(29(30,31)32)13-34-28(37-26)36-22-11-16(3)24(18-7-9-33-10-8-18)20-12-17(4)42-25(20)22/h11,13-15,17-19,33H,5-10,12H2,1-4H3,(H2,34,35,36,37)/t17-/m1/s1
InChIKeyGHSJAACXVURPJN-QGZVFWFLSA-N
MW619.71 g/mol
LogP5.79
Rot. Bonds8

About 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 138597255) has the molecular formula C29H36F3N7O3S and a molecular weight of 619.71 g/mol. Its IUPAC name is 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID138597255
Molecular FormulaC29H36F3N7O3S
Molecular Weight619.71 g/mol
Exact Mass619.26
IUPAC Name4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C29H36F3N7O3S/c1-15(2)43(40,41)27-23(14-39(38-27)19-5-6-19)35-26-21(29(30,31)32)13-34-28(37-26)36-22-11-16(3)24(18-7-9-33-10-8-18)20-12-17(4)42-25(20)22/h11,13-15,17-19,33H,5-10,12H2,1-4H3,(H2,34,35,36,37)/t17-/m1/s1
InChIKeyGHSJAACXVURPJN-QGZVFWFLSA-N
XLogP5.79
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 138597255) is 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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(c1C1CCNCC1)C[C@@H](C)O2.
What is the InChIKey of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GHSJAACXVURPJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H36F3N7O3S/c1-15(2)43(40,41)27-23(14-39(38-27)19-5-6-19)35-26-21(29(30,31)32)13-34-28(37-26)36-22-11-16(3)24(18-7-9-33-10-8-18)20-12-17(4)42-25(20)22/h11,13-15,17-19,33H,5-10,12H2,1-4H3,(H2,34,35,36,37)/t17-/m1/s1.
What are the key properties of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 619.71 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 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-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 138597255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).