7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C29H29ClN10 — CID 147396230

IUPAC7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCc1nc2cc(-c3cc4cnc(Nc5ccc(N6CCC(N(C)C)CC6)cc5)nc4n4cnnc34)c(Cl)cc2[nH]1
InChIInChI=1S/C29H29ClN10/c1-17-33-25-13-22(24(30)14-26(25)34-17)23-12-18-15-31-29(36-27(18)40-16-32-37-28(23)40)35-19-4-6-21(7-5-19)39-10-8-20(9-11-39)38(2)3/h4-7,12-16,20H,8-11H2,1-3H3,(H,33,34)(H,31,35,36)
InChIKeyDNVMOBIJTRAPCP-UHFFFAOYSA-N
MW553.07 g/mol
LogP5.45
Rot. Bonds5

About 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 147396230) has the molecular formula C29H29ClN10 and a molecular weight of 553.07 g/mol. Its IUPAC name is 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID147396230
Molecular FormulaC29H29ClN10
Molecular Weight553.07 g/mol
Exact Mass552.23
IUPAC Name7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCc1nc2cc(-c3cc4cnc(Nc5ccc(N6CCC(N(C)C)CC6)cc5)nc4n4cnnc34)c(Cl)cc2[nH]1
InChIInChI=1S/C29H29ClN10/c1-17-33-25-13-22(24(30)14-26(25)34-17)23-12-18-15-31-29(36-27(18)40-16-32-37-28(23)40)35-19-4-6-21(7-5-19)39-10-8-20(9-11-39)38(2)3/h4-7,12-16,20H,8-11H2,1-3H3,(H,33,34)(H,31,35,36)
InChIKeyDNVMOBIJTRAPCP-UHFFFAOYSA-N
XLogP5.45
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine 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

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729690
7-butan-2-yl-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-5-methylpyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 58015942
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 153407157
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 167777879
6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934036
2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide
CID 142413839
6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 54760180
7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1-methylpyrido[4,3-d]pyrimidin-2-one
CID 70209396
1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356164
(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132115
5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768828

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 147396230) is 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is Cc1nc2cc(-c3cc4cnc(Nc5ccc(N6CCC(N(C)C)CC6)cc5)nc4n4cnnc34)c(Cl)cc2[nH]1.
What is the InChIKey of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is DNVMOBIJTRAPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN10/c1-17-33-25-13-22(24(30)14-26(25)34-17)23-12-18-15-31-29(36-27(18)40-16-32-37-28(23)40)35-19-4-6-21(7-5-19)39-10-8-20(9-11-39)38(2)3/h4-7,12-16,20H,8-11H2,1-3H3,(H,33,34)(H,31,35,36).
What are the key properties of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 553.07 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 147396230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).