7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine

C15H17ClFN5O2 — CID 155630280

IUPAC7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine
SMILESNc1nc(OCCCN2C[C@@H]3C[C@H]2CO3)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C15H17ClFN5O2/c16-13-11(17)12-10(5-19-13)14(18)21-15(20-12)23-3-1-2-22-6-9-4-8(22)7-24-9/h5,8-9H,1-4,6-7H2,(H2,18,20,21)/t8-,9-/m0/s1
InChIKeyJVUIVJGALKENKL-IUCAKERBSA-N
MW353.79 g/mol
LogP1.64
Rot. Bonds5

About 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine

7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 155630280) has the molecular formula C15H17ClFN5O2 and a molecular weight of 353.79 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID155630280
Molecular FormulaC15H17ClFN5O2
Molecular Weight353.79 g/mol
Exact Mass353.11
IUPAC Name7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine
SMILESNc1nc(OCCCN2C[C@@H]3C[C@H]2CO3)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C15H17ClFN5O2/c16-13-11(17)12-10(5-19-13)14(18)21-15(20-12)23-3-1-2-22-6-9-4-8(22)7-24-9/h5,8-9H,1-4,6-7H2,(H2,18,20,21)/t8-,9-/m0/s1
InChIKeyJVUIVJGALKENKL-IUCAKERBSA-N
XLogP1.64
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-chloro-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688577
3-Chloro-5-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
CID 123886956
4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine
CID 135188714
5-Fluoro-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-pyrimidin-4-ylpyridin-2-amine
CID 146661826
Tert-butyl 5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 154644032
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644219
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
tert-butyl 3-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 155210957
(2S)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210983
(2S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211026
4-[7-Chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211027
(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 155630280) is 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine is Nc1nc(OCCCN2C[C@@H]3C[C@H]2CO3)nc2c(F)c(Cl)ncc12.
What is the InChIKey of 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is JVUIVJGALKENKL-IUCAKERBSA-N. The full InChI is InChI=1S/C15H17ClFN5O2/c16-13-11(17)12-10(5-19-13)14(18)21-15(20-12)23-3-1-2-22-6-9-4-8(22)7-24-9/h5,8-9H,1-4,6-7H2,(H2,18,20,21)/t8-,9-/m0/s1.
What are the key properties of 7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine?
7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 353.79 g/mol, XLogP of 1.64, 5 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-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155630280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).