4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

About 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533662) has the molecular formula C35H39FN6O2S and a molecular weight of 626.80 g/mol. Its IUPAC name is 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name	4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID	166533662
Molecular Formula	C35H39FN6O2S
Molecular Weight	626.80 g/mol
Exact Mass	626.28
IUPAC Name	4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILES	C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4SN3C3CC3)c12
InChI	InChI=1S/C35H39FN6O2S/c1-4-25-27(36)8-5-22-15-24(43)16-26(30(22)25)29-17-28-31(45-42(29)23-6-7-23)32(41-13-11-34(12-14-41)18-37-19-34)39-33(38-28)44-21-35(9-10-35)20-40(2)3/h1,5,8,15-17,23,37,43H,6-7,9-14,18-21H2,2-3H3
InChIKey	WQAVEZBSJPUVPC-UHFFFAOYSA-N
XLogP	5.35
TPSA	76.99 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533662) is 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4SN3C3CC3)c12.

What is the InChIKey of 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is WQAVEZBSJPUVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O2S/c1-4-25-27(36)8-5-22-15-24(43)16-26(30(22)25)29-17-28-31(45-42(29)23-6-7-23)32(41-13-11-34(12-14-41)18-37-19-34)39-33(38-28)44-21-35(9-10-35)20-40(2)3/h1,5,8,15-17,23,37,43H,6-7,9-14,18-21H2,2-3H3.

What are the key properties of 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 626.80 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).