2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine

C27H29F4N9O2S2 — CID 175846325

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine (PubChem CID 175846325) has the molecular formula C27H29F4N9O2S2 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine
• PubChem CID: 175846325
• Molecular Formula: C27H29F4N9O2S2
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.18
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine
• SMILES: Nc1cc(N(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C2CCC(NCCF)CC2)ncc1-c1csc(C(F)(F)F)n1
• InChI: InChI=1S/C27H29F4N9O2S2/c28-8-10-33-17-1-3-18(4-2-17)40(24-11-21(32)20(13-35-24)22-15-43-26(37-22)27(29,30)31)23-7-9-34-25(38-23)16-12-36-39(14-16)44(41,42)19-5-6-19/h7,9,11-15,17-19,33H,1-6,8,10H2,(H2,32,35)
• InChIKey: YOCIKONAGFWPPJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine (CID 175846325) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine.

What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine is Nc1cc(N(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C2CCC(NCCF)CC2)ncc1-c1csc(C(F)(F)F)n1.

What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?

The InChIKey is YOCIKONAGFWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N9O2S2/c28-8-10-33-17-1-3-18(4-2-17)40(24-11-21(32)20(13-35-24)22-15-43-26(37-22)27(29,30)31)23-7-9-34-25(38-23)16-12-36-39(14-16)44(41,42)19-5-6-19/h7,9,11-15,17-19,33H,1-6,8,10H2,(H2,32,35).

What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine has a molecular weight of 651.72 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine is sourced from PubChem (CID 175846325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).