4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H39FN6O4S — CID 166533195

IUPAC4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[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(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3CC3)c12
InChIInChI=1S/C35H39FN6O4S/c1-4-26-28(36)10-7-22-13-25(43)14-27(31(22)26)30-15-29-32(47(44,45)42(30)16-21-5-6-21)33(41-17-23-8-9-24(18-41)37-23)39-34(38-29)46-20-35(11-12-35)19-40(2)3/h1,7,10,13-15,21,23-24,37,43H,5-6,8-9,11-12,16-20H2,2-3H3
InChIKeyVNCYTBCCTVGEAT-UHFFFAOYSA-N
MW658.80 g/mol
LogP4.03
Rot. Bonds9

About 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533195) has the molecular formula C35H39FN6O4S and a molecular weight of 658.80 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533195
Molecular FormulaC35H39FN6O4S
Molecular Weight658.80 g/mol
Exact Mass658.27
IUPAC Name4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[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(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3CC3)c12
InChIInChI=1S/C35H39FN6O4S/c1-4-26-28(36)10-7-22-13-25(43)14-27(31(22)26)30-15-29-32(47(44,45)42(30)16-21-5-6-21)33(41-17-23-8-9-24(18-41)37-23)39-34(38-29)46-20-35(11-12-35)19-40(2)3/h1,7,10,13-15,21,23-24,37,43H,5-6,8-9,11-12,16-20H2,2-3H3
InChIKeyVNCYTBCCTVGEAT-UHFFFAOYSA-N
XLogP4.03
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[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-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533195) is 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[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(N5CC6CCC(C5)N6)c4S(=O)(=O)N3CC3CC3)c12.
What is the InChIKey of 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is VNCYTBCCTVGEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4S/c1-4-26-28(36)10-7-22-13-25(43)14-27(31(22)26)30-15-29-32(47(44,45)42(30)16-21-5-6-21)33(41-17-23-8-9-24(18-41)37-23)39-34(38-29)46-20-35(11-12-35)19-40(2)3/h1,7,10,13-15,21,23-24,37,43H,5-6,8-9,11-12,16-20H2,2-3H3.
What are the key properties of 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 658.80 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).