4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide

C42H51N11O5S — CID 164540952

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide
SMILESCCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNC)cc4)nc4[nH]ccc34)cn2)C1.CNC(=O)C(CCC=O)c1ccc(OCC=O)cc1
InChIInChI=1S/C28H34N10OS.C14H17NO4/c1-3-40-37-18-28(19-37,11-12-29)38-17-21(16-33-38)24-23-10-15-31-25(23)36-27(35-24)34-22-8-6-20(7-9-22)26(39)32-14-5-4-13-30-2;1-15-14(18)13(3-2-8-16)11-4-6-12(7-5-11)19-10-9-17/h6-10,15-17,30H,3-5,11,13-14,18-19H2,1-2H3,(H,32,39)(H2,31,34,35,36);4-9,13H,2-3,10H2,1H3,(H,15,18)
InChIKeyDVADJWXJJTYURQ-UHFFFAOYSA-N
MW822.01 g/mol
LogP4.96
Rot. Bonds21

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide (PubChem CID 164540952) has the molecular formula C42H51N11O5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide.

Molecular Properties

Compound Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide
PubChem CID164540952
Molecular FormulaC42H51N11O5S
Molecular Weight822.01 g/mol
Exact Mass821.38
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide
SMILESCCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNC)cc4)nc4[nH]ccc34)cn2)C1.CNC(=O)C(CCC=O)c1ccc(OCC=O)cc1
InChIInChI=1S/C28H34N10OS.C14H17NO4/c1-3-40-37-18-28(19-37,11-12-29)38-17-21(16-33-38)24-23-10-15-31-25(23)36-27(35-24)34-22-8-6-20(7-9-22)26(39)32-14-5-4-13-30-2;1-15-14(18)13(3-2-8-16)11-4-6-12(7-5-11)19-10-9-17/h6-10,15-17,30H,3-5,11,13-14,18-19H2,1-2H3,(H,32,39)(H2,31,34,35,36);4-9,13H,2-3,10H2,1H3,(H,15,18)
InChIKeyDVADJWXJJTYURQ-UHFFFAOYSA-N
XLogP4.96
TPSA212.05 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide with MolForge

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Related Compounds

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide
CID 164540957
2-[1-ethylsulfanyl-3-[4-[2-(4-methylsulfonylanilino)thieno[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 144669223
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate
CID 155599182
2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 90296848
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 71143548
tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 155599230
2-[1-(3-methoxypropanoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 177254063
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143541
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
CID 142767872
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide?
The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide (CID 164540952) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide.
What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide?
The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide is CCSN1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNC)cc4)nc4[nH]ccc34)cn2)C1.CNC(=O)C(CCC=O)c1ccc(OCC=O)cc1.
What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide?
The InChIKey is DVADJWXJJTYURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10OS.C14H17NO4/c1-3-40-37-18-28(19-37,11-12-29)38-17-21(16-33-38)24-23-10-15-31-25(23)36-27(35-24)34-22-8-6-20(7-9-22)26(39)32-14-5-4-13-30-2;1-15-14(18)13(3-2-8-16)11-4-6-12(7-5-11)19-10-9-17/h6-10,15-17,30H,3-5,11,13-14,18-19H2,1-2H3,(H,32,39)(H2,31,34,35,36);4-9,13H,2-3,10H2,1H3,(H,15,18).
What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide?
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide has a molecular weight of 822.01 g/mol, XLogP of 4.96, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfanylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-(methylamino)butyl]benzamide;N-methyl-5-oxo-2-[4-(2-oxoethoxy)phenyl]pentanamide is sourced from PubChem (CID 164540952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).