1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one

C28H34N6OS — CID 16734442

IUPAC1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)NCC(C)(C)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C28H34N6OS/c1-27(2,3)31-16-28(4,5)26(35)34-12-9-18(10-13-34)23-15-20-21(8-11-29-25(20)33-23)32-19-6-7-22-24(14-19)36-17-30-22/h6-9,11,14-15,17,31H,10,12-13,16H2,1-5H3,(H2,29,32,33)
InChIKeyXUXIJIRKWRGRFN-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.95
Rot. Bonds6

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one

1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one (PubChem CID 16734442) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one
PubChem CID16734442
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)NCC(C)(C)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C28H34N6OS/c1-27(2,3)31-16-28(4,5)26(35)34-12-9-18(10-13-34)23-15-20-21(8-11-29-25(20)33-23)32-19-6-7-22-24(14-19)36-17-30-22/h6-9,11,14-15,17,31H,10,12-13,16H2,1-5H3,(H2,29,32,33)
InChIKeyXUXIJIRKWRGRFN-UHFFFAOYSA-N
XLogP5.95
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one 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-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
N-(2-{4-[4-(1H-Indol-5-ylamino)-thieno[3,2-d]pyrimidin-6-yl]-benzylamino}-ethyl)-acetamide
CID 18382946
5-(1,3-Benzothiazol-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582944
1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87482409
8-[5-(1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 156409251
8-[5-(1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 156409252
2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162644958
N-[4-[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]phenyl]piperidine-4-carboxamide
CID 44448587
3-amino-N-[4-[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]phenyl]propanamide
CID 44448662
N-[4-[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 44448700
N-(1,3-benzothiazol-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 42032794
N-(4-(benzo[d]thiazol-2-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 44564789

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one (CID 16734442) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one is CC(C)(C)NCC(C)(C)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one?
The InChIKey is XUXIJIRKWRGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-27(2,3)31-16-28(4,5)26(35)34-12-9-18(10-13-34)23-15-20-21(8-11-29-25(20)33-23)32-19-6-7-22-24(14-19)36-17-30-22/h6-9,11,14-15,17,31H,10,12-13,16H2,1-5H3,(H2,29,32,33).
What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one?
1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one has a molecular weight of 502.69 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 16734442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).