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

C35H38F2N6O3S — CID 166533172

IUPAC4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)N3CC3CC3)c12
InChIInChI=1S/C35H38F2N6O3S/c1-4-25-27(36)10-7-21-13-24(44)14-26(28(21)25)31-29(37)30-32(47(45)43(31)15-20-5-6-20)33(42-16-22-8-9-23(17-42)38-22)40-34(39-30)46-19-35(11-12-35)18-41(2)3/h1,7,10,13-14,20,22-23,38,44H,5-6,8-9,11-12,15-19H2,2-3H3
InChIKeyNTJGQBOTRVCZFO-UHFFFAOYSA-N
MW660.79 g/mol
LogP4.66
Rot. Bonds9

About 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533172) has the molecular formula C35H38F2N6O3S and a molecular weight of 660.79 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]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533172
Molecular FormulaC35H38F2N6O3S
Molecular Weight660.79 g/mol
Exact Mass660.27
IUPAC Name4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=O)N3CC3CC3)c12
InChIInChI=1S/C35H38F2N6O3S/c1-4-25-27(36)10-7-21-13-24(44)14-26(28(21)25)31-29(37)30-32(47(45)43(31)15-20-5-6-20)33(42-16-22-8-9-23(17-42)38-22)40-34(39-30)46-19-35(11-12-35)18-41(2)3/h1,7,10,13-14,20,22-23,38,44H,5-6,8-9,11-12,15-19H2,2-3H3
InChIKeyNTJGQBOTRVCZFO-UHFFFAOYSA-N
XLogP4.66
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533172) is 4-[2-(cyclopropylmethyl)-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4S(=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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is NTJGQBOTRVCZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O3S/c1-4-25-27(36)10-7-21-13-24(44)14-26(28(21)25)31-29(37)30-32(47(45)43(31)15-20-5-6-20)33(42-16-22-8-9-23(17-42)38-22)40-34(39-30)46-19-35(11-12-35)18-41(2)3/h1,7,10,13-14,20,22-23,38,44H,5-6,8-9,11-12,15-19H2,2-3H3.
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]-4-fluoro-1-oxopyrimido[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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 660.79 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-fluoro-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).