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

C32H37F2N5O3 — CID 171767210

IUPAC1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepan-4-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(O)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C32H37F2N5O3/c1-4-22-25(33)8-7-19-14-21(41)15-23(26(19)22)28-27(34)29-24(16-35-28)30(39-12-5-6-20(40)9-13-39)37-31(36-29)42-18-32(10-11-32)17-38(2)3/h7-8,14-16,20,40-41H,4-6,9-13,17-18H2,1-3H3
InChIKeyQJTGFBBETJEDMX-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.46
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]azepan-4-ol

1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepan-4-ol (PubChem CID 171767210) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 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]azepan-4-ol.

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]azepan-4-ol
PubChem CID171767210
Molecular FormulaC32H37F2N5O3
Molecular Weight577.68 g/mol
Exact Mass577.29
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]azepan-4-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(O)CC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C32H37F2N5O3/c1-4-22-25(33)8-7-19-14-21(41)15-23(26(19)22)28-27(34)29-24(16-35-28)30(39-12-5-6-20(40)9-13-39)37-31(36-29)42-18-32(10-11-32)17-38(2)3/h7-8,14-16,20,40-41H,4-6,9-13,17-18H2,1-3H3
InChIKeyQJTGFBBETJEDMX-UHFFFAOYSA-N
XLogP5.46
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.46
H-Bond Donors ≤ 52
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]azepan-4-ol 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]azepan-4-ol?
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]azepan-4-ol (CID 171767210) 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]azepan-4-ol.
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]azepan-4-ol?
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]azepan-4-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(O)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]azepan-4-ol?
The InChIKey is QJTGFBBETJEDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O3/c1-4-22-25(33)8-7-19-14-21(41)15-23(26(19)22)28-27(34)29-24(16-35-28)30(39-12-5-6-20(40)9-13-39)37-31(36-29)42-18-32(10-11-32)17-38(2)3/h7-8,14-16,20,40-41H,4-6,9-13,17-18H2,1-3H3.
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]azepan-4-ol?
1-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]azepan-4-ol has a molecular weight of 577.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 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]azepan-4-ol is sourced from PubChem (CID 171767210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).