CID 158068047

C29H35N11O — CID 158068047

IUPAC—
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1.[N-]=[N+]=N
InChIInChI=1S/C29H34N8O.HN3/c1-19-15-25(36(4)13-12-35(2)3)23(31)16-24(19)33-29-32-17-26(38-14-10-30)27(34-29)22-18-37-11-6-8-20-7-5-9-21(22)28(20)37;1-3-2/h5,7,9,15-18H,6,8,11-14,31H2,1-4H3,(H,32,33,34);1H
InChIKeyFLMBKWPBPRDYMS-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.45
Rot. Bonds9

About CID 158068047

CID 158068047 (PubChem CID 158068047) has the molecular formula C29H35N11O and a molecular weight of 553.68 g/mol.

Molecular Properties

Compound NameCID 158068047
PubChem CID158068047
Molecular FormulaC29H35N11O
Molecular Weight553.68 g/mol
Exact Mass553.30
IUPAC Name—
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1.[N-]=[N+]=N
InChIInChI=1S/C29H34N8O.HN3/c1-19-15-25(36(4)13-12-35(2)3)23(31)16-24(19)33-29-32-17-26(38-14-10-30)27(34-29)22-18-37-11-6-8-20-7-5-9-21(22)28(20)37;1-3-2/h5,7,9,15-18H,6,8,11-14,31H2,1-4H3,(H,32,33,34);1H
InChIKeyFLMBKWPBPRDYMS-UHFFFAOYSA-N
XLogP5.45
TPSA168.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze CID 158068047 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile
CID 123169345
4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 118521752
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]propanamide
CID 118521820
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
CID 129222378
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222241
3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine
CID 160748511
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile
CID 129206423
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-methylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 129226116
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222142
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118521770
2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile
CID 129226138
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbohydrazide
CID 118514909

Frequently Asked Questions

What is the IUPAC name of CID 158068047?
The IUPAC name of CID 158068047 (CID 158068047) is not available.
What is the SMILES notation for CID 158068047?
The canonical SMILES for CID 158068047 is Cc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1.[N-]=[N+]=N.
What is the InChIKey of CID 158068047?
The InChIKey is FLMBKWPBPRDYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O.HN3/c1-19-15-25(36(4)13-12-35(2)3)23(31)16-24(19)33-29-32-17-26(38-14-10-30)27(34-29)22-18-37-11-6-8-20-7-5-9-21(22)28(20)37;1-3-2/h5,7,9,15-18H,6,8,11-14,31H2,1-4H3,(H,32,33,34);1H.
What are the key properties of CID 158068047?
CID 158068047 has a molecular weight of 553.68 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158068047 is sourced from PubChem (CID 158068047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).