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

C26H35FN8O2 — CID 139529148

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

1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529148) has the molecular formula C26H35FN8O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 139529148
• Molecular Formula: C26H35FN8O2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.29
• IUPAC Name: 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: CC(O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCC[C@H](F)C2)n1
• InChI: InChI=1S/C26H35FN8O2/c1-18(37)22-13-20-15-29-26(32-24(20)25(30-22)35-6-2-3-21(27)17-35)31-23-5-4-19(14-28-23)16-34-9-7-33(8-10-34)11-12-36/h4-5,13-15,18,21,36-37H,2-3,6-12,16-17H2,1H3,(H,28,29,31,32)/t18?,21-/m0/s1
• InChIKey: NWJDJEQNLAUDGG-ZYZRXSCRSA-N
• XLogP: 2.26
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529148) is 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

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

The canonical SMILES for 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCC[C@H](F)C2)n1.

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

The InChIKey is NWJDJEQNLAUDGG-ZYZRXSCRSA-N. The full InChI is InChI=1S/C26H35FN8O2/c1-18(37)22-13-20-15-29-26(32-24(20)25(30-22)35-6-2-3-21(27)17-35)31-23-5-4-19(14-28-23)16-34-9-7-33(8-10-34)11-12-36/h4-5,13-15,18,21,36-37H,2-3,6-12,16-17H2,1H3,(H,28,29,31,32)/t18?,21-/m0/s1.

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

1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 510.62 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(3S)-3-fluoropiperidin-1-yl]-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).