1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C21H27ClFN5O2 — CID 164534324

IUPAC1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C21H27ClFN5O2/c1-20(29)5-2-8-27(12-20)18-14-11-24-17(22)15(23)16(14)25-19(26-18)30-13-21-6-3-9-28(21)10-4-7-21/h11,29H,2-10,12-13H2,1H3
InChIKeyXRIUKNYWAOTJNO-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.18
Rot. Bonds4

About 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164534324) has the molecular formula C21H27ClFN5O2 and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID164534324
Molecular FormulaC21H27ClFN5O2
Molecular Weight435.93 g/mol
Exact Mass435.18
IUPAC Name1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)ncc23)C1
InChIInChI=1S/C21H27ClFN5O2/c1-20(29)5-2-8-27(12-20)18-14-11-24-17(22)15(23)16(14)25-19(26-18)30-13-21-6-3-9-28(21)10-4-7-21/h11,29H,2-10,12-13H2,1H3
InChIKeyXRIUKNYWAOTJNO-UHFFFAOYSA-N
XLogP3.18
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164534324) is 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CC1(O)CCCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Cl)ncc23)C1.
What is the InChIKey of 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is XRIUKNYWAOTJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O2/c1-20(29)5-2-8-27(12-20)18-14-11-24-17(22)15(23)16(14)25-19(26-18)30-13-21-6-3-9-28(21)10-4-7-21/h11,29H,2-10,12-13H2,1H3.
What are the key properties of 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 435.93 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164534324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).