(4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C29H34N10O5S — CID 170192611

IUPAC(4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)N(C)CCN(C)C(=O)OCc3ccc(N)cc3)cn2)C1
InChIInChI=1S/C29H34N10O5S/c1-4-45(42,43)37-18-29(19-37,10-11-30)39-16-22(15-34-39)25-24-9-12-38(26(24)33-20-32-25)27(40)35(2)13-14-36(3)28(41)44-17-21-5-7-23(31)8-6-21/h5-9,12,15-16,20H,4,10,13-14,17-19,31H2,1-3H3
InChIKeyWFRWGNQLAZBYFY-UHFFFAOYSA-N
MW634.72 g/mol
LogP2.32
Rot. Bonds10

About (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

(4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 170192611) has the molecular formula C29H34N10O5S and a molecular weight of 634.72 g/mol. Its IUPAC name is (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
PubChem CID170192611
Molecular FormulaC29H34N10O5S
Molecular Weight634.72 g/mol
Exact Mass634.24
IUPAC Name(4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)N(C)CCN(C)C(=O)OCc3ccc(N)cc3)cn2)C1
InChIInChI=1S/C29H34N10O5S/c1-4-45(42,43)37-18-29(19-37,10-11-30)39-16-22(15-34-39)25-24-9-12-38(26(24)33-20-32-25)27(40)35(2)13-14-36(3)28(41)44-17-21-5-7-23(31)8-6-21/h5-9,12,15-16,20H,4,10,13-14,17-19,31H2,1-3H3
InChIKeyWFRWGNQLAZBYFY-UHFFFAOYSA-N
XLogP2.32
TPSA185.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 170192611) is (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)N(C)CCN(C)C(=O)OCc3ccc(N)cc3)cn2)C1.
What is the InChIKey of (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is WFRWGNQLAZBYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O5S/c1-4-45(42,43)37-18-29(19-37,10-11-30)39-16-22(15-34-39)25-24-9-12-38(26(24)33-20-32-25)27(40)35(2)13-14-36(3)28(41)44-17-21-5-7-23(31)8-6-21/h5-9,12,15-16,20H,4,10,13-14,17-19,31H2,1-3H3.
What are the key properties of (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
(4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 634.72 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl N-[2-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170192611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).