7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine

C23H30ClFN8O — CID 164534486

IUPAC7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine
SMILESCC1N=C(C2CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)NN1
InChIInChI=1S/C23H30ClFN8O/c1-14-27-20(31-30-14)15-5-2-8-32(12-15)21-16-11-26-19(24)17(25)18(16)28-22(29-21)34-13-23-6-3-9-33(23)10-4-7-23/h11,14-15,30H,2-10,12-13H2,1H3,(H,27,31)
InChIKeyIKOLTXRUGJJEJN-UHFFFAOYSA-N
MW489.00 g/mol
LogP2.89
Rot. Bonds5

About 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine (PubChem CID 164534486) has the molecular formula C23H30ClFN8O and a molecular weight of 489.00 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine
PubChem CID164534486
Molecular FormulaC23H30ClFN8O
Molecular Weight489.00 g/mol
Exact Mass488.22
IUPAC Name7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine
SMILESCC1N=C(C2CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)NN1
InChIInChI=1S/C23H30ClFN8O/c1-14-27-20(31-30-14)15-5-2-8-32(12-15)21-16-11-26-19(24)17(25)18(16)28-22(29-21)34-13-23-6-3-9-33(23)10-4-7-23/h11,14-15,30H,2-10,12-13H2,1H3,(H,27,31)
InChIKeyIKOLTXRUGJJEJN-UHFFFAOYSA-N
XLogP2.89
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
Butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117662
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
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)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine (CID 164534486) is 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[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-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine is CC1N=C(C2CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)NN1.
What is the InChIKey of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
The InChIKey is IKOLTXRUGJJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN8O/c1-14-27-20(31-30-14)15-5-2-8-32(12-15)21-16-11-26-19(24)17(25)18(16)28-22(29-21)34-13-23-6-3-9-33(23)10-4-7-23/h11,14-15,30H,2-10,12-13H2,1H3,(H,27,31).
What are the key properties of 7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 489.00 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164534486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).