4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C32H37F2N5O2 — CID 171767139

IUPAC4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCCC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C32H37F2N5O2/c1-4-22-25(33)10-9-20-15-21(40)16-23(26(20)22)28-27(34)29-24(17-35-28)30(39-13-7-5-6-8-14-39)37-31(36-29)41-19-32(11-12-32)18-38(2)3/h9-10,15-17,40H,4-8,11-14,18-19H2,1-3H3
InChIKeyXLYZKHRYSFMGOR-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.49
Rot. Bonds8

About 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 171767139) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID171767139
Molecular FormulaC32H37F2N5O2
Molecular Weight561.68 g/mol
Exact Mass561.29
IUPAC Name4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCCC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C32H37F2N5O2/c1-4-22-25(33)10-9-20-15-21(40)16-23(26(20)22)28-27(34)29-24(17-35-28)30(39-13-7-5-6-8-14-39)37-31(36-29)41-19-32(11-12-32)18-38(2)3/h9-10,15-17,40H,4-8,11-14,18-19H2,1-3H3
InChIKeyXLYZKHRYSFMGOR-UHFFFAOYSA-N
XLogP6.49
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 171767139) is 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCCCC5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.
What is the InChIKey of 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is XLYZKHRYSFMGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-4-22-25(33)10-9-20-15-21(40)16-23(26(20)22)28-27(34)29-24(17-35-28)30(39-13-7-5-6-8-14-39)37-31(36-29)41-19-32(11-12-32)18-38(2)3/h9-10,15-17,40H,4-8,11-14,18-19H2,1-3H3.
What are the key properties of 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 561.68 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171767139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).