1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione

C42H46F2N6O5 — CID 171795061

About 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione

1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione (PubChem CID 171795061) has the molecular formula C42H46F2N6O5 and a molecular weight of 752.86 g/mol. Its IUPAC name is 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione
• PubChem CID: 171795061
• Molecular Formula: C42H46F2N6O5
• Molecular Weight: 752.86 g/mol
• Exact Mass: 752.35
• IUPAC Name: 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)N(C(=O)CC(C)=O)C(CC)C5)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C42H46F2N6O5/c1-6-27-19-49(20-28(7-2)50(27)33(53)13-23(4)51)39-35-38(46-41(47-39)55-22-42(11-12-42)21-48-17-25-14-26(25)18-48)36(44)37(45-40(35)54-5)31-16-29(52)15-24-9-10-32(43)30(8-3)34(24)31/h3,9-10,15-16,25-28,52H,6-7,11-14,17-22H2,1-2,4-5H3
• InChIKey: ZBBRLRWHUOEFOG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.86
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione?

The IUPAC name of 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione (CID 171795061) is 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione.

What is the SMILES notation for 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione?

The canonical SMILES for 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC(CC)N(C(=O)CC(C)=O)C(CC)C5)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione?

The InChIKey is ZBBRLRWHUOEFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N6O5/c1-6-27-19-49(20-28(7-2)50(27)33(53)13-23(4)51)39-35-38(46-41(47-39)55-22-42(11-12-42)21-48-17-25-14-26(25)18-48)36(44)37(45-40(35)54-5)31-16-29(52)15-24-9-10-32(43)30(8-3)34(24)31/h3,9-10,15-16,25-28,52H,6-7,11-14,17-22H2,1-2,4-5H3.

What are the key properties of 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione?

1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione has a molecular weight of 752.86 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 171795061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).