tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C79H81ClN26O7 — CID 158009251

IUPACtert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ncccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ncccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ncccc12.O=C(O)c1c[nH]c2ncccc12
InChIInChI=1S/2C22H22N8O.C15H23N3O2.C12H8ClN5O.C8H6N2O2/c2*23-20(31)18-14-30(21-17(18)2-1-8-25-21)19-7-9-26-22(28-19)27-15-3-5-16(6-4-15)29-12-10-24-11-13-29;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;13-12-16-5-3-9(17-12)18-6-8(10(14)19)7-2-1-4-15-11(7)18;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h2*1-9,14,24H,10-13H2,(H2,23,31)(H,26,27,28);4-7H,8-11,16H2,1-3H3;1-6H,(H2,14,19);1-4H,(H,9,10)(H,11,12)
InChIKeyFERIJGQLZWCLNI-UHFFFAOYSA-N
MW1542.14 g/mol
LogP9.29
Rot. Bonds14

About tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 158009251) has the molecular formula C79H81ClN26O7 and a molecular weight of 1542.14 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID158009251
Molecular FormulaC79H81ClN26O7
Molecular Weight1542.14 g/mol
Exact Mass1540.65
IUPAC Nametert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ncccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ncccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ncccc12.O=C(O)c1c[nH]c2ncccc12
InChIInChI=1S/2C22H22N8O.C15H23N3O2.C12H8ClN5O.C8H6N2O2/c2*23-20(31)18-14-30(21-17(18)2-1-8-25-21)19-7-9-26-22(28-19)27-15-3-5-16(6-4-15)29-12-10-24-11-13-29;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;13-12-16-5-3-9(17-12)18-6-8(10(14)19)7-2-1-4-15-11(7)18;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h2*1-9,14,24H,10-13H2,(H2,23,31)(H,26,27,28);4-7H,8-11,16H2,1-3H3;1-6H,(H2,14,19);1-4H,(H,9,10)(H,11,12)
InChIKeyFERIJGQLZWCLNI-UHFFFAOYSA-N
XLogP9.29
TPSA439.45 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.14
LogP ≤ 59.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane
CID 159824627
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
CID 174974532
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615
1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155549553
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 90007319
4-[[4-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aS,6aR)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;tert-butyl (3aR,6aS)-3a,6a-dimethyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(2-chloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 165033719
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 158009251) is tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ncccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ncccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2ncccc12.O=C(O)c1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is FERIJGQLZWCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N8O.C15H23N3O2.C12H8ClN5O.C8H6N2O2/c2*23-20(31)18-14-30(21-17(18)2-1-8-25-21)19-7-9-26-22(28-19)27-15-3-5-16(6-4-15)29-12-10-24-11-13-29;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;13-12-16-5-3-9(17-12)18-6-8(10(14)19)7-2-1-4-15-11(7)18;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h2*1-9,14,24H,10-13H2,(H2,23,31)(H,26,27,28);4-7H,8-11,16H2,1-3H3;1-6H,(H2,14,19);1-4H,(H,9,10)(H,11,12).
What are the key properties of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 1542.14 g/mol, XLogP of 9.29, 14 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;1-(2-chloropyrimidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide;bis(1-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-3-carboxamide);1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 158009251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).