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

C35H37F3N6O2S — CID 167255095

IUPAC4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4SN3C3CC3(F)F)c12
InChIInChI=1S/C35H37F3N6O2S/c1-4-23-25(36)6-5-21-13-22(45)14-24(29(21)23)27-15-26-30(47-44(27)28-16-35(28,37)38)31(43-11-9-33(10-12-43)17-39-18-33)41-32(40-26)46-20-34(7-8-34)19-42(2)3/h1,5-6,13-15,28,39,45H,7-12,16-20H2,2-3H3
InChIKeyLDXMPFGPTPTIGT-UHFFFAOYSA-N
MW662.78 g/mol
LogP5.59
Rot. Bonds8

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

4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 167255095) has the molecular formula C35H37F3N6O2S and a molecular weight of 662.78 g/mol. Its IUPAC name is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID167255095
Molecular FormulaC35H37F3N6O2S
Molecular Weight662.78 g/mol
Exact Mass662.27
IUPAC Name4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4SN3C3CC3(F)F)c12
InChIInChI=1S/C35H37F3N6O2S/c1-4-23-25(36)6-5-21-13-22(45)14-24(29(21)23)27-15-26-30(47-44(27)28-16-35(28,37)38)31(43-11-9-33(10-12-43)17-39-18-33)41-32(40-26)46-20-34(7-8-34)19-42(2)3/h1,5-6,13-15,28,39,45H,7-12,16-20H2,2-3H3
InChIKeyLDXMPFGPTPTIGT-UHFFFAOYSA-N
XLogP5.59
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 167255095) is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-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-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-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(F)F)c12.
What is the InChIKey of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is LDXMPFGPTPTIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O2S/c1-4-23-25(36)6-5-21-13-22(45)14-24(29(21)23)27-15-26-30(47-44(27)28-16-35(28,37)38)31(43-11-9-33(10-12-43)17-39-18-33)41-32(40-26)46-20-34(7-8-34)19-42(2)3/h1,5-6,13-15,28,39,45H,7-12,16-20H2,2-3H3.
What are the key properties of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 662.78 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167255095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).