5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H24FN7O — CID 156863805

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@H](F)CN4)nc23)cc(C)n1
InChIInChI=1S/C23H24FN7O/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(25)31-21(19)29-30(23(31)32)12-18-10-17(24)11-26-18/h3-9,17-18,26H,10-12H2,1-2H3,(H2,25,28)/t17-,18+/m0/s1
InChIKeyREBIJIQWVDKAAH-ZWKOTPCHSA-N
MW433.49 g/mol
LogP2.52
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863805) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863805
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@H](F)CN4)nc23)cc(C)n1
InChIInChI=1S/C23H24FN7O/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(25)31-21(19)29-30(23(31)32)12-18-10-17(24)11-26-18/h3-9,17-18,26H,10-12H2,1-2H3,(H2,25,28)/t17-,18+/m0/s1
InChIKeyREBIJIQWVDKAAH-ZWKOTPCHSA-N
XLogP2.52
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

6-(3,4-Difluorophenyl)-4-[(2,6-dimethyl-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421298
4-[(2,6-Dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421536
4-[(2,6-Dimethyl-3-pyridinyl)imino]-6-(4-fluorophenyl)-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421691
6-(3,5-Difluorophenyl)-4-[(2,6-dimethyl-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421740
US20230271964, Example 2-12
CID 156863817
US20230271964, Example 2-11
CID 156863875
US20230271964, Example 2-13
CID 156863910
US20230271964, Example 2-19
CID 156863918
US20230271964, Example 2-20
CID 156863922
US20230271964, Example 2-21
CID 156863950
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]pyrrolidine-2-carboxamide
CID 169551407
US20230271964, Example 1-16
CID 156863796

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863805) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@H](F)CN4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is REBIJIQWVDKAAH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(25)31-21(19)29-30(23(31)32)12-18-10-17(24)11-26-18/h3-9,17-18,26H,10-12H2,1-2H3,(H2,25,28)/t17-,18+/m0/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 433.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).