(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C26H21FN8O2 — CID 121348281

IUPAC(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1cccc(Cc2nc(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3ccc(F)cc3)cn3ncnc23)c1
InChIInChI=1S/C26H21FN8O2/c1-26(15-6-8-16(27)9-7-15)20-21(28)32-22(33-23(20)34-25(26)36)19-12-35-24(29-13-30-35)18(31-19)11-14-4-3-5-17(10-14)37-2/h3-10,12-13H,11H2,1-2H3,(H3,28,32,33,34,36)/t26-/m0/s1
InChIKeyDXRSOXNGZMNAEL-SANMLTNESA-N
MW496.51 g/mol
LogP3.16
Rot. Bonds5

About (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348281) has the molecular formula C26H21FN8O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348281
Molecular FormulaC26H21FN8O2
Molecular Weight496.51 g/mol
Exact Mass496.18
IUPAC Name(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1cccc(Cc2nc(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3ccc(F)cc3)cn3ncnc23)c1
InChIInChI=1S/C26H21FN8O2/c1-26(15-6-8-16(27)9-7-15)20-21(28)32-22(33-23(20)34-25(26)36)19-12-35-24(29-13-30-35)18(31-19)11-14-4-3-5-17(10-14)37-2/h3-10,12-13H,11H2,1-2H3,(H3,28,32,33,34,36)/t26-/m0/s1
InChIKeyDXRSOXNGZMNAEL-SANMLTNESA-N
XLogP3.16
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348281) is (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is COc1cccc(Cc2nc(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3ccc(F)cc3)cn3ncnc23)c1.
What is the InChIKey of (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DXRSOXNGZMNAEL-SANMLTNESA-N. The full InChI is InChI=1S/C26H21FN8O2/c1-26(15-6-8-16(27)9-7-15)20-21(28)32-22(33-23(20)34-25(26)36)19-12-35-24(29-13-30-35)18(31-19)11-14-4-3-5-17(10-14)37-2/h3-10,12-13H,11H2,1-2H3,(H3,28,32,33,34,36)/t26-/m0/s1.
What are the key properties of (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 496.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).