4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H30F3N7O2S — CID 175890864

About 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 175890864) has the molecular formula C22H30F3N7O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 175890864
• Molecular Formula: C22H30F3N7O2S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CS(=O)(=O)C1CC(Nc2nc(N[C@@H]3CCC[C@H](c4nnc5n4CCCC5)C3)ncc2C(F)(F)F)C1
• InChI: InChI=1S/C22H30F3N7O2S/c1-35(33,34)16-10-15(11-16)27-19-17(22(23,24)25)12-26-21(29-19)28-14-6-4-5-13(9-14)20-31-30-18-7-2-3-8-32(18)20/h12-16H,2-11H2,1H3,(H2,26,27,28,29)/t13-,14+,15?,16?/m0/s1
• InChIKey: DAHYSCMUECXOEX-QRNKSROTSA-N
• XLogP: 3.55
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 175890864) is 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)C1CC(Nc2nc(N[C@@H]3CCC[C@H](c4nnc5n4CCCC5)C3)ncc2C(F)(F)F)C1.

What is the InChIKey of 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is DAHYSCMUECXOEX-QRNKSROTSA-N. The full InChI is InChI=1S/C22H30F3N7O2S/c1-35(33,34)16-10-15(11-16)27-19-17(22(23,24)25)12-26-21(29-19)28-14-6-4-5-13(9-14)20-31-30-18-7-2-3-8-32(18)20/h12-16H,2-11H2,1H3,(H2,26,27,28,29)/t13-,14+,15?,16?/m0/s1.

What are the key properties of 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 513.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175890864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).