7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione

C25H24ClF2N7O3 — CID 172537752

IUPAC7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione
SMILESCn1cnc(Cn2c(=O)c3c(=O)n(C)c(N4C[C@@H]5CC[C@H]4C5)cc3n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1
InChIInChI=1S/C25H24ClF2N7O3/c1-31-12-29-19(30-31)11-35-24(37)21-18(34(25(35)38)10-14-6-16(26)22(28)17(27)7-14)8-20(32(2)23(21)36)33-9-13-3-4-15(33)5-13/h6-8,12-13,15H,3-5,9-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyBYNHWZUGWHCMKN-HIFRSBDPSA-N
MW543.96 g/mol
LogP2.01
Rot. Bonds5

About 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione

7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione (PubChem CID 172537752) has the molecular formula C25H24ClF2N7O3 and a molecular weight of 543.96 g/mol. Its IUPAC name is 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione.

Molecular Properties

Compound Name7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione
PubChem CID172537752
Molecular FormulaC25H24ClF2N7O3
Molecular Weight543.96 g/mol
Exact Mass543.16
IUPAC Name7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione
SMILESCn1cnc(Cn2c(=O)c3c(=O)n(C)c(N4C[C@@H]5CC[C@H]4C5)cc3n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1
InChIInChI=1S/C25H24ClF2N7O3/c1-31-12-29-19(30-31)11-35-24(37)21-18(34(25(35)38)10-14-6-16(26)22(28)17(27)7-14)8-20(32(2)23(21)36)33-9-13-3-4-15(33)5-13/h6-8,12-13,15H,3-5,9-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyBYNHWZUGWHCMKN-HIFRSBDPSA-N
XLogP2.01
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.96
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione?
The IUPAC name of 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione (CID 172537752) is 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione.
What is the SMILES notation for 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione?
The canonical SMILES for 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione is Cn1cnc(Cn2c(=O)c3c(=O)n(C)c(N4C[C@@H]5CC[C@H]4C5)cc3n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1.
What is the InChIKey of 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione?
The InChIKey is BYNHWZUGWHCMKN-HIFRSBDPSA-N. The full InChI is InChI=1S/C25H24ClF2N7O3/c1-31-12-29-19(30-31)11-35-24(37)21-18(34(25(35)38)10-14-6-16(26)22(28)17(27)7-14)8-20(32(2)23(21)36)33-9-13-3-4-15(33)5-13/h6-8,12-13,15H,3-5,9-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione?
7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione has a molecular weight of 543.96 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione is sourced from PubChem (CID 172537752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).