5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one

C31H28F2N6O2 — CID 164535249

IUPAC5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one
SMILESO=c1ccc(CNc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)c[nH]1
InChIInChI=1S/C31H28F2N6O2/c32-23-8-2-6-20-5-1-7-21(25(20)23)27-26(33)28-22(17-35-27)29(36-16-19-9-10-24(40)34-15-19)38-30(37-28)41-18-31-11-3-13-39(31)14-4-12-31/h1-2,5-10,15,17H,3-4,11-14,16,18H2,(H,34,40)(H,36,37,38)
InChIKeyWXQRHCMXPNSIQY-UHFFFAOYSA-N
MW554.60 g/mol
LogP5.43
Rot. Bonds7

About 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one

5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 164535249) has the molecular formula C31H28F2N6O2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one
PubChem CID164535249
Molecular FormulaC31H28F2N6O2
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Name5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one
SMILESO=c1ccc(CNc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)c[nH]1
InChIInChI=1S/C31H28F2N6O2/c32-23-8-2-6-20-5-1-7-21(25(20)23)27-26(33)28-22(17-35-27)29(36-16-19-9-10-24(40)34-15-19)38-30(37-28)41-18-31-11-3-13-39(31)14-4-12-31/h1-2,5-10,15,17H,3-4,11-14,16,18H2,(H,34,40)(H,36,37,38)
InChIKeyWXQRHCMXPNSIQY-UHFFFAOYSA-N
XLogP5.43
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one (CID 164535249) is 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one is O=c1ccc(CNc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)c[nH]1.
What is the InChIKey of 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one?
The InChIKey is WXQRHCMXPNSIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O2/c32-23-8-2-6-20-5-1-7-21(25(20)23)27-26(33)28-22(17-35-27)29(36-16-19-9-10-24(40)34-15-19)38-30(37-28)41-18-31-11-3-13-39(31)14-4-12-31/h1-2,5-10,15,17H,3-4,11-14,16,18H2,(H,34,40)(H,36,37,38).
What are the key properties of 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one?
5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 554.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 164535249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).