4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C23H17N7O3 — CID 169326877

IUPAC4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H17N7O3/c1-12-4-5-14(30-18(31)10-15-19(20(30)24)22(33)29-21(15)32)9-17(12)28-23-26-8-6-16(27-23)13-3-2-7-25-11-13/h2-11H,24H2,1H3,(H,26,27,28)(H,29,32,33)
InChIKeyNHTQJNBWUNBITC-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.21
Rot. Bonds4

About 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169326877) has the molecular formula C23H17N7O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169326877
Molecular FormulaC23H17N7O3
Molecular Weight439.44 g/mol
Exact Mass439.14
IUPAC Name4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C23H17N7O3/c1-12-4-5-14(30-18(31)10-15-19(20(30)24)22(33)29-21(15)32)9-17(12)28-23-26-8-6-16(27-23)13-3-2-7-25-11-13/h2-11H,24H2,1H3,(H,26,27,28)(H,29,32,33)
InChIKeyNHTQJNBWUNBITC-UHFFFAOYSA-N
XLogP2.21
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330271
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonyl chloride
CID 87660156
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
N-[5-[4-(4-methoxyphenyl)triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 102443864
N-[5-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 141270433
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
4-amino-5-[4-(3-methylimidazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331027
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169326877) is 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is NHTQJNBWUNBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O3/c1-12-4-5-14(30-18(31)10-15-19(20(30)24)22(33)29-21(15)32)9-17(12)28-23-26-8-6-16(27-23)13-3-2-7-25-11-13/h2-11H,24H2,1H3,(H,26,27,28)(H,29,32,33).
What are the key properties of 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 439.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).