4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate

C52H48N14O2S2 — CID 157326454

IUPAC4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate
SMILESNCCCN(c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1)c1ccnc(N)n1.Nc1nccc(N(CCCNC(=O)OCc2ccccc2)c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)n1
InChIInChI=1S/C30H27N7O2S.C22H21N7S/c31-29-32-13-11-27(35-29)37(14-6-12-33-30(38)39-19-20-7-2-1-3-8-20)23-15-22-18-34-36-28(22)24(17-23)26-16-21-9-4-5-10-25(21)40-26;23-7-3-9-29(20-6-8-25-22(24)27-20)16-10-15-13-26-28-21(15)17(12-16)19-11-14-4-1-2-5-18(14)30-19/h1-5,7-11,13,15-18H,6,12,14,19H2,(H,33,38)(H,34,36)(H2,31,32,35);1-2,4-6,8,10-13H,3,7,9,23H2,(H,26,28)(H2,24,25,27)
InChIKeyBETYIZYSIXNPBA-UHFFFAOYSA-N
MW965.19 g/mol
LogP10.58
Rot. Bonds15

About 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate

4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate (PubChem CID 157326454) has the molecular formula C52H48N14O2S2 and a molecular weight of 965.19 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate
PubChem CID157326454
Molecular FormulaC52H48N14O2S2
Molecular Weight965.19 g/mol
Exact Mass964.35
IUPAC Name4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate
SMILESNCCCN(c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1)c1ccnc(N)n1.Nc1nccc(N(CCCNC(=O)OCc2ccccc2)c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)n1
InChIInChI=1S/C30H27N7O2S.C22H21N7S/c31-29-32-13-11-27(35-29)37(14-6-12-33-30(38)39-19-20-7-2-1-3-8-20)23-15-22-18-34-36-28(22)24(17-23)26-16-21-9-4-5-10-25(21)40-26;23-7-3-9-29(20-6-8-25-22(24)27-20)16-10-15-13-26-28-21(15)17(12-16)19-11-14-4-1-2-5-18(14)30-19/h1-5,7-11,13,15-18H,6,12,14,19H2,(H,33,38)(H,34,36)(H2,31,32,35);1-2,4-6,8,10-13H,3,7,9,23H2,(H,26,28)(H2,24,25,27)
InChIKeyBETYIZYSIXNPBA-UHFFFAOYSA-N
XLogP10.58
TPSA231.79 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500965.19
LogP ≤ 510.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate with MolForge

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Related Compounds

5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224701
3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1,1-bis(2-hydroxyethyl)urea
CID 59023932
3-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 59024041
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
N-[2-[[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 59023823
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
5-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-4-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidine-2,4-diamine
CID 66791158
acetic acid;5-[7-[5-(aminomethyl)-1-benzothiophen-2-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 66791119
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate
CID 56954212

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate?
The IUPAC name of 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate (CID 157326454) is 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate.
What is the SMILES notation for 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate?
The canonical SMILES for 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate is NCCCN(c1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1)c1ccnc(N)n1.Nc1nccc(N(CCCNC(=O)OCc2ccccc2)c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)n1.
What is the InChIKey of 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate?
The InChIKey is BETYIZYSIXNPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S.C22H21N7S/c31-29-32-13-11-27(35-29)37(14-6-12-33-30(38)39-19-20-7-2-1-3-8-20)23-15-22-18-34-36-28(22)24(17-23)26-16-21-9-4-5-10-25(21)40-26;23-7-3-9-29(20-6-8-25-22(24)27-20)16-10-15-13-26-28-21(15)17(12-16)19-11-14-4-1-2-5-18(14)30-19/h1-5,7-11,13,15-18H,6,12,14,19H2,(H,33,38)(H,34,36)(H2,31,32,35);1-2,4-6,8,10-13H,3,7,9,23H2,(H,26,28)(H2,24,25,27).
What are the key properties of 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate?
4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate has a molecular weight of 965.19 g/mol, XLogP of 10.58, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-4-N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;benzyl N-[3-[(2-aminopyrimidin-4-yl)-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]amino]propyl]carbamate is sourced from PubChem (CID 157326454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).