7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine

C22H22ClFN4O2 — CID 164510771

IUPAC7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(OCc3ccccc3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C22H22ClFN4O2/c23-19-17(24)18-16(12-25-19)20(29-13-15-6-2-1-3-7-15)27-21(26-18)30-14-22-8-4-10-28(22)11-5-9-22/h1-3,6-7,12H,4-5,8-11,13-14H2
InChIKeyIIDTXQWDSWZUAB-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.40
Rot. Bonds6

About 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine (PubChem CID 164510771) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine
PubChem CID164510771
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(OCc3ccccc3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C22H22ClFN4O2/c23-19-17(24)18-16(12-25-19)20(29-13-15-6-2-1-3-7-15)27-21(26-18)30-14-22-8-4-10-28(22)11-5-9-22/h1-3,6-7,12H,4-5,8-11,13-14H2
InChIKeyIIDTXQWDSWZUAB-UHFFFAOYSA-N
XLogP4.40
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(Benzyloxy)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 156117446
4-(benzyloxy)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidine
CID 164510772
US20240228512, Example 32
CID 171756717
US20240228512, Example 601a
CID 171756761
US20240228512, Example 633
CID 171756852
US20240228512, Example 626
CID 171756855
US20240228512, Example 629a
CID 171756875
US20240228512, Example 19
CID 171756901
US20240228512, Example 629b
CID 172056622
US20240228512, Example 601b
CID 172056624
2-(5-Chloro-2-fluorophenyl)-4-[1-(2-pyrrolidin-1-ylethoxy)-2,7-naphthyridin-4-yl]-1,8-naphthyridine
CID 56592808
4-[5-[(4-chloroquinolin-2-yl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine
CID 59640858

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine (CID 164510771) is 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(OCc3ccccc3)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine?
The InChIKey is IIDTXQWDSWZUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c23-19-17(24)18-16(12-25-19)20(29-13-15-6-2-1-3-7-15)27-21(26-18)30-14-22-8-4-10-28(22)11-5-9-22/h1-3,6-7,12H,4-5,8-11,13-14H2.
What are the key properties of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine has a molecular weight of 428.90 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-phenylmethoxypyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164510771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).