tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene

C37H34Cl4N8O5 — CID 159104175

IUPACtert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(=O)c3cccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)c3)c3c(N)ncnc32)CC1.O=C=Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H31Cl2N7O4.C7H3Cl2NO/c1-30(2,3)43-29(42)38-9-7-22(8-10-38)39-15-23(24-26(33)34-16-35-27(24)39)25(40)17-5-4-6-20(11-17)36-28(41)37-21-13-18(31)12-19(32)14-21;8-5-1-6(9)3-7(2-5)10-4-11/h4-6,11-16,22H,7-10H2,1-3H3,(H2,33,34,35)(H2,36,37,41);1-3H
InChIKeyKDQZBEIVJJZJEZ-UHFFFAOYSA-N
MW812.54 g/mol
LogP9.73
Rot. Bonds6

About tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene

tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene (PubChem CID 159104175) has the molecular formula C37H34Cl4N8O5 and a molecular weight of 812.54 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene
PubChem CID159104175
Molecular FormulaC37H34Cl4N8O5
Molecular Weight812.54 g/mol
Exact Mass810.14
IUPAC Nametert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(=O)c3cccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)c3)c3c(N)ncnc32)CC1.O=C=Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H31Cl2N7O4.C7H3Cl2NO/c1-30(2,3)43-29(42)38-9-7-22(8-10-38)39-15-23(24-26(33)34-16-35-27(24)39)25(40)17-5-4-6-20(11-17)36-28(41)37-21-13-18(31)12-19(32)14-21;8-5-1-6(9)3-7(2-5)10-4-11/h4-6,11-16,22H,7-10H2,1-3H3,(H2,33,34,35)(H2,36,37,41);1-3H
InChIKeyKDQZBEIVJJZJEZ-UHFFFAOYSA-N
XLogP9.73
TPSA173.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.54
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 67219664
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 67218783
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
CID 67219779
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
CID 67220331
tert-butyl (3R)-3-[4-amino-5-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118519829
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide
CID 159440915
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
CID 67219686
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene?
The IUPAC name of tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene (CID 159104175) is tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene.
What is the SMILES notation for tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene?
The canonical SMILES for tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene is CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)c3cccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)c3)c3c(N)ncnc32)CC1.O=C=Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene?
The InChIKey is KDQZBEIVJJZJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N7O4.C7H3Cl2NO/c1-30(2,3)43-29(42)38-9-7-22(8-10-38)39-15-23(24-26(33)34-16-35-27(24)39)25(40)17-5-4-6-20(11-17)36-28(41)37-21-13-18(31)12-19(32)14-21;8-5-1-6(9)3-7(2-5)10-4-11/h4-6,11-16,22H,7-10H2,1-3H3,(H2,33,34,35)(H2,36,37,41);1-3H.
What are the key properties of tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene?
tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene has a molecular weight of 812.54 g/mol, XLogP of 9.73, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene is sourced from PubChem (CID 159104175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).