N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine

C30H34F3N11O2S — CID 167426859

About N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 167426859) has the molecular formula C30H34F3N11O2S and a molecular weight of 669.74 g/mol. Its IUPAC name is N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 167426859
• Molecular Formula: C30H34F3N11O2S
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.26
• IUPAC Name: N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNC1CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H34F3N11O2S/c1-41(2)14-11-34-24-8-12-42(13-9-24)26-15-28(36-17-22(26)4-3-21-16-37-43(19-21)30(31,32)33)39-27-7-10-35-29(40-27)23-18-38-44(20-23)47(45,46)25-5-6-25/h7,10,15-20,24-25,34H,5-6,8-9,11-14H2,1-2H3,(H,35,36,39,40)
• InChIKey: IXSREAKYOFPEOW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 138.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 167426859) is N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNC1CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is IXSREAKYOFPEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N11O2S/c1-41(2)14-11-34-24-8-12-42(13-9-24)26-15-28(36-17-22(26)4-3-21-16-37-43(19-21)30(31,32)33)39-27-7-10-35-29(40-27)23-18-38-44(20-23)47(45,46)25-5-6-25/h7,10,15-20,24-25,34H,5-6,8-9,11-14H2,1-2H3,(H,35,36,39,40).

What are the key properties of N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine?

N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 669.74 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 167426859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).