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

C32H35F2N5O2 — CID 171767110

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

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 171767110) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171767110
• Molecular Formula: C32H35F2N5O2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.28
• IUPAC Name: 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC=CCC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C32H35F2N5O2/c1-4-22-25(33)10-9-20-15-21(40)16-23(26(20)22)28-27(34)29-24(17-35-28)30(39-13-7-5-6-8-14-39)37-31(36-29)41-19-32(11-12-32)18-38(2)3/h5-6,9-10,15-17,40H,4,7-8,11-14,18-19H2,1-3H3
• InChIKey: CEEXZKLOINZCGX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 171767110) is 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC=CCC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.

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

The InChIKey is CEEXZKLOINZCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-4-22-25(33)10-9-20-15-21(40)16-23(26(20)22)28-27(34)29-24(17-35-28)30(39-13-7-5-6-8-14-39)37-31(36-29)41-19-32(11-12-32)18-38(2)3/h5-6,9-10,15-17,40H,4,7-8,11-14,18-19H2,1-3H3.

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

4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 559.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoro-4-(2,3,6,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171767110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).