(1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C27H35F3N8O2 — CID 139529479

About (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529479) has the molecular formula C27H35F3N8O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529479
• Molecular Formula: C27H35F3N8O2
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.28
• IUPAC Name: (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCC(C(F)(F)F)CC2)n1
• InChI: InChI=1S/C27H35F3N8O2/c1-18(40)22-14-20-16-32-26(35-24(20)25(33-22)38-6-4-21(5-7-38)27(28,29)30)34-23-3-2-19(15-31-23)17-37-10-8-36(9-11-37)12-13-39/h2-3,14-16,18,21,39-40H,4-13,17H2,1H3,(H,31,32,34,35)/t18-/m1/s1
• InChIKey: ZQINGRQDLQLEKU-GOSISDBHSA-N
• XLogP: 3.11
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The IUPAC name of (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529479) is (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

What is the SMILES notation for (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The canonical SMILES for (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol is C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCC(C(F)(F)F)CC2)n1.

What is the InChIKey of (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The InChIKey is ZQINGRQDLQLEKU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35F3N8O2/c1-18(40)22-14-20-16-32-26(35-24(20)25(33-22)38-6-4-21(5-7-38)27(28,29)30)34-23-3-2-19(15-31-23)17-37-10-8-36(9-11-37)12-13-39/h2-3,14-16,18,21,39-40H,4-13,17H2,1H3,(H,31,32,34,35)/t18-/m1/s1.

What are the key properties of (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

(1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 560.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).