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

C22H21ClN6O — CID 118732104

IUPAC1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)cc3)c12
InChIInChI=1S/C22H21ClN6O/c1-14-12-25-21-19(14)20(26-13-27-21)15-2-6-17(7-3-15)28-22(30)29(11-10-24)18-8-4-16(23)5-9-18/h2-9,12-13H,10-11,24H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyQUHRFRHRDAUQSR-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.58
Rot. Bonds5

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

1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732104) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732104
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)cc3)c12
InChIInChI=1S/C22H21ClN6O/c1-14-12-25-21-19(14)20(26-13-27-21)15-2-6-17(7-3-15)28-22(30)29(11-10-24)18-8-4-16(23)5-9-18/h2-9,12-13H,10-11,24H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyQUHRFRHRDAUQSR-UHFFFAOYSA-N
XLogP4.58
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea with MolForge

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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-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732104) is 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)cc3)c12.
What is the InChIKey of 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is QUHRFRHRDAUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-14-12-25-21-19(14)20(26-13-27-21)15-2-6-17(7-3-15)28-22(30)29(11-10-24)18-8-4-16(23)5-9-18/h2-9,12-13H,10-11,24H2,1H3,(H,28,30)(H,25,26,27).
What are the key properties of 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 420.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-(4-chlorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).