5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane

C28H34F3N7 — CID 144934835

About 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane

5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane (PubChem CID 144934835) has the molecular formula C28H34F3N7 and a molecular weight of 525.62 g/mol. Its IUPAC name is 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane
• PubChem CID: 144934835
• Molecular Formula: C28H34F3N7
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.28
• IUPAC Name: 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane
• SMILES: CC.CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C26H28F3N7.C2H6/c1-25(2)13-30-8-7-19(25)34-24-21-17(14-4-3-5-14)11-31-12-18(21)33-23(36-24)15-6-9-32-22-16(15)10-20(35-22)26(27,28)29;1-2/h6,9-12,14,19,30H,3-5,7-8,13H2,1-2H3,(H,32,35)(H,33,34,36);1-2H3/t19-;/m0./s1
• InChIKey: FTUGARCWRFOGNL-FYZYNONXSA-N
• XLogP: 6.68
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane?

The IUPAC name of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane (CID 144934835) is 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane?

The canonical SMILES for 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane is CC.CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc2cncc(C3CCC3)c12.

What is the InChIKey of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane?

The InChIKey is FTUGARCWRFOGNL-FYZYNONXSA-N. The full InChI is InChI=1S/C26H28F3N7.C2H6/c1-25(2)13-30-8-7-19(25)34-24-21-17(14-4-3-5-14)11-31-12-18(21)33-23(36-24)15-6-9-32-22-16(15)10-20(35-22)26(27,28)29;1-2/h6,9-12,14,19,30H,3-5,7-8,13H2,1-2H3,(H,32,35)(H,33,34,36);1-2H3/t19-;/m0./s1.

What are the key properties of 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane?

5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane has a molecular weight of 525.62 g/mol, XLogP of 6.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 144934835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).