2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine

C29H37F3N10O2S — CID 175837934

About 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine (PubChem CID 175837934) has the molecular formula C29H37F3N10O2S and a molecular weight of 646.74 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine
• PubChem CID: 175837934
• Molecular Formula: C29H37F3N10O2S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.28
• IUPAC Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine
• SMILES: CN(C)CCC1CCC(NC2=CC(N)(c3nc(-c4cnn(S(=O)(=O)C5CC5)c4)ncc3F)NC=C2c2ccn(C(F)F)n2)CC1
• InChI: InChI=1S/C29H37F3N10O2S/c1-40(2)11-9-18-3-5-20(6-4-18)37-25-13-29(33,35-15-22(25)24-10-12-41(39-24)28(31)32)26-23(30)16-34-27(38-26)19-14-36-42(17-19)45(43,44)21-7-8-21/h10,12-18,20-21,28,35,37H,3-9,11,33H2,1-2H3
• InChIKey: LRIBSKVIIZUKOH-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 148.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine?

The IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine (CID 175837934) is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine.

What is the SMILES notation for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine?

The canonical SMILES for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine is CN(C)CCC1CCC(NC2=CC(N)(c3nc(-c4cnn(S(=O)(=O)C5CC5)c4)ncc3F)NC=C2c2ccn(C(F)F)n2)CC1.

What is the InChIKey of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine?

The InChIKey is LRIBSKVIIZUKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N10O2S/c1-40(2)11-9-18-3-5-20(6-4-18)37-25-13-29(33,35-15-22(25)24-10-12-41(39-24)28(31)32)26-23(30)16-34-27(38-26)19-14-36-42(17-19)45(43,44)21-7-8-21/h10,12-18,20-21,28,35,37H,3-9,11,33H2,1-2H3.

What are the key properties of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine?

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine has a molecular weight of 646.74 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethyl]cyclohexyl]-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175837934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).