butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one

C52H68N8O6S — CID 167593504

IUPACbutane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCCC.CCCS(=O)(=O)CC1CC(Nc2c(-c3cc(C(=O)CC)ccn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C25H30N4O3.C23H28N4O3S.C4H10/c1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-3-9-31(29,30)14-15-10-17(11-15)27-22-18-6-8-25-23(18)26-13-19(22)20-12-16(5-7-24-20)21(28)4-2;1-3-4-2/h6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);5-8,12-13,15,17H,3-4,9-11,14H2,1-2H3,(H2,25,26,27);3-4H2,1-2H3
InChIKeyISPQCYHRFLRYKR-UHFFFAOYSA-N
MW933.23 g/mol
LogP11.18
Rot. Bonds17

About butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one

butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 167593504) has the molecular formula C52H68N8O6S and a molecular weight of 933.23 g/mol. Its IUPAC name is butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Namebutane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID167593504
Molecular FormulaC52H68N8O6S
Molecular Weight933.23 g/mol
Exact Mass932.50
IUPAC Namebutane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCCC.CCCS(=O)(=O)CC1CC(Nc2c(-c3cc(C(=O)CC)ccn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C25H30N4O3.C23H28N4O3S.C4H10/c1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-3-9-31(29,30)14-15-10-17(11-15)27-22-18-6-8-25-23(18)26-13-19(22)20-12-16(5-7-24-20)21(28)4-2;1-3-4-2/h6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);5-8,12-13,15,17H,3-4,9-11,14H2,1-2H3,(H2,25,26,27);3-4H2,1-2H3
InChIKeyISPQCYHRFLRYKR-UHFFFAOYSA-N
XLogP11.18
TPSA201.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.23
LogP ≤ 511.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485759
[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485812
tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167547703
Tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167547704
tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
CID 167593174
1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
CID 167593505
tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl chloride;2-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
CID 167706608
4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
CID 172623422
4-[[(3R)-3-[2-(methylsulfonylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
CID 172623737

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
The IUPAC name of butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one (CID 167593504) is butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
The canonical SMILES for butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one is CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCCC.CCCS(=O)(=O)CC1CC(Nc2c(-c3cc(C(=O)CC)ccn3)cnc3[nH]ccc23)C1.
What is the InChIKey of butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is ISPQCYHRFLRYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C23H28N4O3S.C4H10/c1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-3-9-31(29,30)14-15-10-17(11-15)27-22-18-6-8-25-23(18)26-13-19(22)20-12-16(5-7-24-20)21(28)4-2;1-3-4-2/h6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);5-8,12-13,15,17H,3-4,9-11,14H2,1-2H3,(H2,25,26,27);3-4H2,1-2H3.
What are the key properties of butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 933.23 g/mol, XLogP of 11.18, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 167593504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).