N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane

C28H30F3N7 — CID 144934856

About N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane

N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane (PubChem CID 144934856) has the molecular formula C28H30F3N7 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane
• PubChem CID: 144934856
• Molecular Formula: C28H30F3N7
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane
• SMILES: CC.CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C(F)(F)F)c12
• InChI: InChI=1S/C26H24F3N7.C2H6/c1-25(2)13-30-9-8-19(25)35-24-21-16(26(27,28)29)11-31-12-18(21)34-22(36-24)15-7-10-32-23-20(15)14-5-3-4-6-17(14)33-23;1-2/h3-7,10-12,19,30H,8-9,13H2,1-2H3,(H,32,33)(H,34,35,36);1-2H3/t19-;/m0./s1
• InChIKey: AWYFDOIRTNWGGN-FYZYNONXSA-N
• XLogP: 6.57
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane?

The IUPAC name of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane (CID 144934856) is N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane?

The canonical SMILES for N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane is CC.CC1(C)CNCC[C@@H]1Nc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C(F)(F)F)c12.

What is the InChIKey of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane?

The InChIKey is AWYFDOIRTNWGGN-FYZYNONXSA-N. The full InChI is InChI=1S/C26H24F3N7.C2H6/c1-25(2)13-30-9-8-19(25)35-24-21-16(26(27,28)29)11-31-12-18(21)34-22(36-24)15-7-10-32-23-20(15)14-5-3-4-6-17(14)33-23;1-2/h3-7,10-12,19,30H,8-9,13H2,1-2H3,(H,32,33)(H,34,35,36);1-2H3/t19-;/m0./s1.

What are the key properties of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane?

N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane has a molecular weight of 521.59 g/mol, XLogP of 6.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 144934856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).