4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H17N9O3 — CID 169329963

IUPAC4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccccc3-n3c(N)c4c(cc3=O)C(=O)NC4=O)n2)n1
InChIInChI=1S/C21H17N9O3/c1-9-7-10(2)24-20(23-9)27-21-25-17(28-29-21)11-5-3-4-6-13(11)30-14(31)8-12-15(16(30)22)19(33)26-18(12)32/h3-8H,22H2,1-2H3,(H,26,32,33)(H2,23,24,25,27,28,29)
InChIKeyIYJYWDUGAKBSPJ-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.24
Rot. Bonds4

About 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329963) has the molecular formula C21H17N9O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329963
Molecular FormulaC21H17N9O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccccc3-n3c(N)c4c(cc3=O)C(=O)NC4=O)n2)n1
InChIInChI=1S/C21H17N9O3/c1-9-7-10(2)24-20(23-9)27-21-25-17(28-29-21)11-5-3-4-6-13(11)30-14(31)8-12-15(16(30)22)19(33)26-18(12)32/h3-8H,22H2,1-2H3,(H,26,32,33)(H2,23,24,25,27,28,29)
InChIKeyIYJYWDUGAKBSPJ-UHFFFAOYSA-N
XLogP1.24
TPSA173.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione with MolForge

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Related Compounds

4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327920
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]acetamide
CID 169328798
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]benzonitrile
CID 169330096
4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329605
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330957

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329963) is 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3-n3c(N)c4c(cc3=O)C(=O)NC4=O)n2)n1.
What is the InChIKey of 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is IYJYWDUGAKBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O3/c1-9-7-10(2)24-20(23-9)27-21-25-17(28-29-21)11-5-3-4-6-13(11)30-14(31)8-12-15(16(30)22)19(33)26-18(12)32/h3-8H,22H2,1-2H3,(H,26,32,33)(H2,23,24,25,27,28,29).
What are the key properties of 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 443.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).