3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one

C26H29ClN6O — CID 175777557

IUPAC3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1ccc(CN2C(=O)c3c(Nc4ccc(N5CCN(C)CC5)cn4)cncc3C2Cl)cc1C
InChIInChI=1S/C26H29ClN6O/c1-17-4-5-19(12-18(17)2)16-33-25(27)21-14-28-15-22(24(21)26(33)34)30-23-7-6-20(13-29-23)32-10-8-31(3)9-11-32/h4-7,12-15,25H,8-11,16H2,1-3H3,(H,29,30)
InChIKeyVNHZDYBWHCXBLD-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.48
Rot. Bonds5

About 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one

3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 175777557) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID175777557
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1ccc(CN2C(=O)c3c(Nc4ccc(N5CCN(C)CC5)cn4)cncc3C2Cl)cc1C
InChIInChI=1S/C26H29ClN6O/c1-17-4-5-19(12-18(17)2)16-33-25(27)21-14-28-15-22(24(21)26(33)34)30-23-7-6-20(13-29-23)32-10-8-31(3)9-11-32/h4-7,12-15,25H,8-11,16H2,1-3H3,(H,29,30)
InChIKeyVNHZDYBWHCXBLD-UHFFFAOYSA-N
XLogP4.48
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-4-pyridinyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 175777554
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 171350063
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
2,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025891
4-methoxy-2,5-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025908
3-acetamido-4-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 87019386
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
7-[4-(4-methylpiperazin-1-yl)anilino]-1-(pyridin-4-ylmethyl)pyrido[4,3-d]pyrimidin-2-one
CID 68859807
2-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025926
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
5-(3-amino-2,5-difluorophenyl)-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
CID 68900378
7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-phenyl-2,3-dihydroisoindol-1-one
CID 164927049

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 175777557) is 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1ccc(CN2C(=O)c3c(Nc4ccc(N5CCN(C)CC5)cn4)cncc3C2Cl)cc1C.
What is the InChIKey of 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is VNHZDYBWHCXBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-17-4-5-19(12-18(17)2)16-33-25(27)21-14-28-15-22(24(21)26(33)34)30-23-7-6-20(13-29-23)32-10-8-31(3)9-11-32/h4-7,12-15,25H,8-11,16H2,1-3H3,(H,29,30).
What are the key properties of 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one?
3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 477.01 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,4-dimethylphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 175777557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).