[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea

C31H33F2N7O2 — CID 164534356

IUPAC[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea
SMILESNC(=O)NC1CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1
InChIInChI=1S/C31H33F2N7O2/c32-23-10-2-7-19-6-1-9-21(24(19)23)26-25(33)27-22(16-35-26)28(39-13-3-8-20(17-39)36-29(34)41)38-30(37-27)42-18-31-11-4-14-40(31)15-5-12-31/h1-2,6-7,9-10,16,20H,3-5,8,11-15,17-18H2,(H3,34,36,41)
InChIKeyUNWQDTDDSCAKOL-UHFFFAOYSA-N
MW573.65 g/mol
LogP4.77
Rot. Bonds6

About [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea

[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea (PubChem CID 164534356) has the molecular formula C31H33F2N7O2 and a molecular weight of 573.65 g/mol. Its IUPAC name is [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea.

Molecular Properties

Compound Name[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea
PubChem CID164534356
Molecular FormulaC31H33F2N7O2
Molecular Weight573.65 g/mol
Exact Mass573.27
IUPAC Name[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea
SMILESNC(=O)NC1CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1
InChIInChI=1S/C31H33F2N7O2/c32-23-10-2-7-19-6-1-9-21(24(19)23)26-25(33)27-22(16-35-26)28(39-13-3-8-20(17-39)36-29(34)41)38-30(37-27)42-18-31-11-4-14-40(31)15-5-12-31/h1-2,6-7,9-10,16,20H,3-5,8,11-15,17-18H2,(H3,34,36,41)
InChIKeyUNWQDTDDSCAKOL-UHFFFAOYSA-N
XLogP4.77
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea?
The IUPAC name of [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea (CID 164534356) is [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea.
What is the SMILES notation for [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea?
The canonical SMILES for [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea is NC(=O)NC1CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.
What is the InChIKey of [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea?
The InChIKey is UNWQDTDDSCAKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O2/c32-23-10-2-7-19-6-1-9-21(24(19)23)26-25(33)27-22(16-35-26)28(39-13-3-8-20(17-39)36-29(34)41)38-30(37-27)42-18-31-11-4-14-40(31)15-5-12-31/h1-2,6-7,9-10,16,20H,3-5,8,11-15,17-18H2,(H3,34,36,41).
What are the key properties of [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea?
[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea has a molecular weight of 573.65 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea is sourced from PubChem (CID 164534356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).