1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile

C39H43F2N7O3 — CID 171073255

About 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile

1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile (PubChem CID 171073255) has the molecular formula C39H43F2N7O3 and a molecular weight of 695.82 g/mol. Its IUPAC name is 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile
• PubChem CID: 171073255
• Molecular Formula: C39H43F2N7O3
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.34
• IUPAC Name: 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)NC(CC)C5)nc(OCC5(CN6CCC(C#N)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H43F2N7O3/c1-5-25-19-48(20-26(6-2)43-25)36-32-35(45-38(46-36)51-22-39(12-13-39)21-47-14-10-23(18-42)11-15-47)33(41)34(44-37(32)50-4)29-17-27(49)16-24-8-9-30(40)28(7-3)31(24)29/h3,8-9,16-17,23,25-26,43,49H,5-6,10-15,19-22H2,1-2,4H3
• InChIKey: HDMGRMYHAUQZPG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 119.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile (CID 171073255) is 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)NC(CC)C5)nc(OCC5(CN6CCC(C#N)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile?

The InChIKey is HDMGRMYHAUQZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N7O3/c1-5-25-19-48(20-26(6-2)43-25)36-32-35(45-38(46-36)51-22-39(12-13-39)21-47-14-10-23(18-42)11-15-47)33(41)34(44-37(32)50-4)29-17-27(49)16-24-8-9-30(40)28(7-3)31(24)29/h3,8-9,16-17,23,25-26,43,49H,5-6,10-15,19-22H2,1-2,4H3.

What are the key properties of 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile?

1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile has a molecular weight of 695.82 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[4-(3,5-diethylpiperazin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 171073255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).