2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one

C41H58N8O3S — CID 177219758

IUPAC2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one
SMILESCCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC)c2cc(-c3csc(CC(N)C(=O)N4CCCCN4)n3)ccc21
InChIInChI=1S/C41H58N8O3S/c1-7-48-36-13-10-28(35-25-53-37(45-35)22-34(42)40(50)49-15-9-8-14-44-49)20-31(36)33(23-41(3,4)26-51-5)39(48)32-21-30(24-43-38(32)27(2)52-6)47-18-16-46(17-19-47)29-11-12-29/h10,13,20-21,24-25,27,29,34,44H,7-9,11-12,14-19,22-23,26,42H2,1-6H3
InChIKeyBADRIKWXWKIITB-UHFFFAOYSA-N
MW743.03 g/mol
LogP6.05
Rot. Bonds14

About 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one

2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one (PubChem CID 177219758) has the molecular formula C41H58N8O3S and a molecular weight of 743.03 g/mol. Its IUPAC name is 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one
PubChem CID177219758
Molecular FormulaC41H58N8O3S
Molecular Weight743.03 g/mol
Exact Mass742.44
IUPAC Name2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one
SMILESCCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC)c2cc(-c3csc(CC(N)C(=O)N4CCCCN4)n3)ccc21
InChIInChI=1S/C41H58N8O3S/c1-7-48-36-13-10-28(35-25-53-37(45-35)22-34(42)40(50)49-15-9-8-14-44-49)20-31(36)33(23-41(3,4)26-51-5)39(48)32-21-30(24-43-38(32)27(2)52-6)47-18-16-46(17-19-47)29-11-12-29/h10,13,20-21,24-25,27,29,34,44H,7-9,11-12,14-19,22-23,26,42H2,1-6H3
InChIKeyBADRIKWXWKIITB-UHFFFAOYSA-N
XLogP6.05
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.03
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one with MolForge

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Related Compounds

[3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 162762517
[3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
CID 176946949
1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
CID 166116138
[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
CID 178086916
(3S)-1-[(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
CID 166116193
[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144760
[5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol
CID 178176884
2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal
CID 177219804
[(2S)-3-[4-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethylindol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate
CID 175553993
2-amino-3-(2-azaspiro[3.3]heptan-2-yl)-5-[[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-(2-hydroxyethyl)amino]pentanal;1-methyldiazinane
CID 178086710
methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 175590842
[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 174216676

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one?
The IUPAC name of 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one (CID 177219758) is 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one is CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c(CC(C)(C)COC)c2cc(-c3csc(CC(N)C(=O)N4CCCCN4)n3)ccc21.
What is the InChIKey of 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one?
The InChIKey is BADRIKWXWKIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N8O3S/c1-7-48-36-13-10-28(35-25-53-37(45-35)22-34(42)40(50)49-15-9-8-14-44-49)20-31(36)33(23-41(3,4)26-51-5)39(48)32-21-30(24-43-38(32)27(2)52-6)47-18-16-46(17-19-47)29-11-12-29/h10,13,20-21,24-25,27,29,34,44H,7-9,11-12,14-19,22-23,26,42H2,1-6H3.
What are the key properties of 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one?
2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one has a molecular weight of 743.03 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one is sourced from PubChem (CID 177219758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).