4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C44H33ClF3N13O6 — CID 159824200

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESClc1ncnc2[nH]ccc12.Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C20H14F3N5O2.C12H10N4O.C6H4ClN3.C6H5NO3/c21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18;13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12;7-5-4-1-2-8-6(4)10-3-9-5;8-6-3-1-5(2-4-6)7(9)10/h1-11H,(H,24,25,26)(H2,27,28,29);1-7H,13H2,(H,14,15,16);1-3H,(H,8,9,10);1-4,8H
InChIKeyNMPTZLDADGXKDL-UHFFFAOYSA-N
MW932.28 g/mol
LogP10.66
Rot. Bonds7

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 159824200) has the molecular formula C44H33ClF3N13O6 and a molecular weight of 932.28 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID159824200
Molecular FormulaC44H33ClF3N13O6
Molecular Weight932.28 g/mol
Exact Mass931.23
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESClc1ncnc2[nH]ccc12.Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C20H14F3N5O2.C12H10N4O.C6H4ClN3.C6H5NO3/c21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18;13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12;7-5-4-1-2-8-6(4)10-3-9-5;8-6-3-1-5(2-4-6)7(9)10/h1-11H,(H,24,25,26)(H2,27,28,29);1-7H,13H2,(H,14,15,16);1-3H,(H,8,9,10);1-4,8H
InChIKeyNMPTZLDADGXKDL-UHFFFAOYSA-N
XLogP10.66
TPSA273.69 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.28
LogP ≤ 510.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87589045
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid
CID 160683543
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[2-(1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]oxyaniline
CID 161059654
1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea
CID 177194480
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
CID 159311094
1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;methane;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol
CID 160843388
4-chloro-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N-(2-fluorophenyl)-2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;7-hydroxy-2-[3-(3-phenylpropoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 161167047
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(2-fluoro-4-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidine;3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline
CID 161551135
1-bromo-2-fluoroethane;2-chloro-7-(2-fluoroethyl)-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7-(2-fluoroethyl)pyrrolo[2,3-d]pyrimidine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;7-(2-fluoroethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-2-amine;4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol
CID 161771392
1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride
CID 162005113

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 159824200) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Clc1ncnc2[nH]ccc12.Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NMPTZLDADGXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2.C12H10N4O.C6H4ClN3.C6H5NO3/c21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18;13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12;7-5-4-1-2-8-6(4)10-3-9-5;8-6-3-1-5(2-4-6)7(9)10/h1-11H,(H,24,25,26)(H2,27,28,29);1-7H,13H2,(H,14,15,16);1-3H,(H,8,9,10);1-4,8H.
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 932.28 g/mol, XLogP of 10.66, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159824200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).