5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C26H28F3N7 — CID 118224956

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

5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118224956) has the molecular formula C26H28F3N7 and a molecular weight of 495.55 g/mol. Its IUPAC name is 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118224956
• Molecular Formula: C26H28F3N7
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.24
• IUPAC Name: 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc2cncc(C3CC3)c12)C1CCNCC1(C)C
• InChI: InChI=1S/C26H28F3N7/c1-25(2)13-30-8-7-20(25)36(3)24-21-17(14-4-5-14)11-31-12-18(21)33-23(35-24)15-6-9-32-22-16(15)10-19(34-22)26(27,28)29/h6,9-12,14,20,30H,4-5,7-8,13H2,1-3H3,(H,32,34)
• InChIKey: MBEUISDXDWYEAX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 118224956) is 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc2cncc(C3CC3)c12)C1CCNCC1(C)C.

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

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

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

5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 495.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118224956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).