1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C24H25ClN6O — CID 118732106

IUPAC1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)cc3)c12
InChIInChI=1S/C24H25ClN6O/c1-16-14-26-23-21(16)22(27-15-28-23)17-4-8-19(9-5-17)29-24(32)31(13-12-30(2)3)20-10-6-18(25)7-11-20/h4-11,14-15H,12-13H2,1-3H3,(H,29,32)(H,26,27,28)
InChIKeyWWYAUPBFCWGYGX-UHFFFAOYSA-N
MW448.96 g/mol
LogP5.19
Rot. Bonds6

About 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732106) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732106
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)cc3)c12
InChIInChI=1S/C24H25ClN6O/c1-16-14-26-23-21(16)22(27-15-28-23)17-4-8-19(9-5-17)29-24(32)31(13-12-30(2)3)20-10-6-18(25)7-11-20/h4-11,14-15H,12-13H2,1-3H3,(H,29,32)(H,26,27,28)
InChIKeyWWYAUPBFCWGYGX-UHFFFAOYSA-N
XLogP5.19
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-745870
CID 5311200
Gsk-1070916
CID 46885626
4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
CID 17751819
4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
1-(4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 11696113
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
1-(4-(4-chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 24762195
1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
6-(4-chlorophenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538792
Aloisine B
CID 6538793
7-butyl-6-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538794

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732106) is 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)cc3)c12.
What is the InChIKey of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is WWYAUPBFCWGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-16-14-26-23-21(16)22(27-15-28-23)17-4-8-19(9-5-17)29-24(32)31(13-12-30(2)3)20-10-6-18(25)7-11-20/h4-11,14-15H,12-13H2,1-3H3,(H,29,32)(H,26,27,28).
What are the key properties of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 448.96 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).