4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H35F3N6O2 — CID 170186794

About 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170186794) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170186794
• Molecular Formula: C33H35F3N6O2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNC(CC)C5)nc(OCC5(CN(C)C)CC5)nc4c3C(F)F)c12
• InChI: InChI=1S/C33H35F3N6O2/c1-5-20-16-42(12-11-37-20)31-24-15-38-28(23-14-21(43)13-19-7-8-25(34)22(6-2)26(19)23)27(30(35)36)29(24)39-32(40-31)44-18-33(9-10-33)17-41(3)4/h2,7-8,13-15,20,30,37,43H,5,9-12,16-18H2,1,3-4H3
• InChIKey: LKMIQMMDHUROCC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170186794) is 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNC(CC)C5)nc(OCC5(CN(C)C)CC5)nc4c3C(F)F)c12.

What is the InChIKey of 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is LKMIQMMDHUROCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-5-20-16-42(12-11-37-20)31-24-15-38-28(23-14-21(43)13-19-7-8-25(34)22(6-2)26(19)23)27(30(35)36)29(24)39-32(40-31)44-18-33(9-10-33)17-41(3)4/h2,7-8,13-15,20,30,37,43H,5,9-12,16-18H2,1,3-4H3.

What are the key properties of 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 604.68 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170186794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).