1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile

C33H36F2N6O2 — CID 171767179

IUPAC1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(C#N)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C33H36F2N6O2/c1-4-23-26(34)8-7-21-14-22(42)15-24(27(21)23)29-28(35)30-25(17-37-29)31(41-12-5-6-20(16-36)9-13-41)39-32(38-30)43-19-33(10-11-33)18-40(2)3/h7-8,14-15,17,20,42H,4-6,9-13,18-19H2,1-3H3
InChIKeyHJIHLKXOOZAZGS-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.24
Rot. Bonds8

About 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile

1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile (PubChem CID 171767179) has the molecular formula C33H36F2N6O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
PubChem CID171767179
Molecular FormulaC33H36F2N6O2
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Name1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(C#N)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C33H36F2N6O2/c1-4-23-26(34)8-7-21-14-22(42)15-24(27(21)23)29-28(35)30-25(17-37-29)31(41-12-5-6-20(16-36)9-13-41)39-32(38-30)43-19-33(10-11-33)18-40(2)3/h7-8,14-15,17,20,42H,4-6,9-13,18-19H2,1-3H3
InChIKeyHJIHLKXOOZAZGS-UHFFFAOYSA-N
XLogP6.24
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?
The IUPAC name of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile (CID 171767179) is 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile.
What is the SMILES notation for 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?
The canonical SMILES for 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(C#N)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.
What is the InChIKey of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?
The InChIKey is HJIHLKXOOZAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O2/c1-4-23-26(34)8-7-21-14-22(42)15-24(27(21)23)29-28(35)30-25(17-37-29)31(41-12-5-6-20(16-36)9-13-41)39-32(38-30)43-19-33(10-11-33)18-40(2)3/h7-8,14-15,17,20,42H,4-6,9-13,18-19H2,1-3H3.
What are the key properties of 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?
1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile has a molecular weight of 586.69 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile is sourced from PubChem (CID 171767179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).