5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C28H35F3N8 — CID 123961633

About 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 123961633) has the molecular formula C28H35F3N8 and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 123961633
• Molecular Formula: C28H35F3N8
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.29
• IUPAC Name: 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc(NC3CCN(CC(F)(F)F)CC3)c2)nc2cncc(C3CC3)c12)C1CCNCC1
• InChI: InChI=1S/C28H35F3N8/c1-38(21-5-9-32-10-6-21)27-25-22(18-2-3-18)15-33-16-23(25)36-26(37-27)19-4-11-34-24(14-19)35-20-7-12-39(13-8-20)17-28(29,30)31/h4,11,14-16,18,20-21,32H,2-3,5-10,12-13,17H2,1H3,(H,34,35)
• InChIKey: VUMOUSQBKGHSHI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 123961633) is 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc(NC3CCN(CC(F)(F)F)CC3)c2)nc2cncc(C3CC3)c12)C1CCNCC1.

What is the InChIKey of 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is VUMOUSQBKGHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8/c1-38(21-5-9-32-10-6-21)27-25-22(18-2-3-18)15-33-16-23(25)36-26(37-27)19-4-11-34-24(14-19)35-20-7-12-39(13-8-20)17-28(29,30)31/h4,11,14-16,18,20-21,32H,2-3,5-10,12-13,17H2,1H3,(H,34,35).

What are the key properties of 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 540.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-methyl-N-piperidin-4-yl-2-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 123961633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).