7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C14H15ClFN5S — CID 168999632

IUPAC7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H15ClFN5S/c1-22-14-19-11-9(4-17-12(15)10(11)16)13(20-14)21-5-7-2-3-8(6-21)18-7/h4,7-8,18H,2-3,5-6H2,1H3/t7-,8+
InChIKeyPVEQIDZFCRONAE-OCAPTIKFSA-N
MW339.83 g/mol
LogP2.48
Rot. Bonds2

About 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 168999632) has the molecular formula C14H15ClFN5S and a molecular weight of 339.83 g/mol. Its IUPAC name is 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID168999632
Molecular FormulaC14H15ClFN5S
Molecular Weight339.83 g/mol
Exact Mass339.07
IUPAC Name7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H15ClFN5S/c1-22-14-19-11-9(4-17-12(15)10(11)16)13(20-14)21-5-7-2-3-8(6-21)18-7/h4,7-8,18H,2-3,5-6H2,1H3/t7-,8+
InChIKeyPVEQIDZFCRONAE-OCAPTIKFSA-N
XLogP2.48
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 153752445
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CID 154644012
CID 154644012
CID 154644092
CID 154644092
CID 154644309
CID 154644309
CID 154644314
CID 154644314
CID 154990618
CID 154990618
CID 154990721
CID 154990721
CID 155211044
CID 155211044
CID 155211120
CID 155211120
CID 155211239
CID 155211239
CID 155211242
CID 155211242

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 168999632) is 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is PVEQIDZFCRONAE-OCAPTIKFSA-N. The full InChI is InChI=1S/C14H15ClFN5S/c1-22-14-19-11-9(4-17-12(15)10(11)16)13(20-14)21-5-7-2-3-8(6-21)18-7/h4,7-8,18H,2-3,5-6H2,1H3/t7-,8+.
What are the key properties of 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 339.83 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168999632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).