7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine

C19H23ClFN5OS — CID 164535147

IUPAC7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
SMILESFc1c(Cl)ncc2c(NCC3CSC3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C19H23ClFN5OS/c20-16-14(21)15-13(8-22-16)17(23-7-12-9-28-10-12)25-18(24-15)27-11-19-3-1-5-26(19)6-2-4-19/h8,12H,1-7,9-11H2,(H,23,24,25)
InChIKeyCAZIWYKVTZBYFX-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.60
Rot. Bonds6

About 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine

7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 164535147) has the molecular formula C19H23ClFN5OS and a molecular weight of 423.95 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
PubChem CID164535147
Molecular FormulaC19H23ClFN5OS
Molecular Weight423.95 g/mol
Exact Mass423.13
IUPAC Name7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
SMILESFc1c(Cl)ncc2c(NCC3CSC3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C19H23ClFN5OS/c20-16-14(21)15-13(8-22-16)17(23-7-12-9-28-10-12)25-18(24-15)27-11-19-3-1-5-26(19)6-2-4-19/h8,12H,1-7,9-11H2,(H,23,24,25)
InChIKeyCAZIWYKVTZBYFX-UHFFFAOYSA-N
XLogP3.60
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 155629906
7-Chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidine
CID 156124763
7-Chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125377
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156125489
3,8-Diazabicyclo[3.2.1]octane, 3-[7-chloro-8-fluoro-2-[[(2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-
CID 156125568
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 156645563
7-chloro-N,N-diethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 156645658
7-Chloro-4-(3,5-dimethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645713
7-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 156645755
8-Fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521699
7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521713
7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521904

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine (CID 164535147) is 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine is Fc1c(Cl)ncc2c(NCC3CSC3)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is CAZIWYKVTZBYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5OS/c20-16-14(21)15-13(8-22-16)17(23-7-12-9-28-10-12)25-18(24-15)27-11-19-3-1-5-26(19)6-2-4-19/h8,12H,1-7,9-11H2,(H,23,24,25).
What are the key properties of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?
7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 423.95 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164535147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).