1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea

C24H23ClN6O3 — CID 67219696

IUPAC1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN6O3/c1-13(2)31-11-17(20-22(26)27-12-28-23(20)31)21(32)14-4-9-19(34-3)18(10-14)30-24(33)29-16-7-5-15(25)6-8-16/h4-13H,1-3H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyRVSDPFJSWUEPEK-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.13
Rot. Bonds6

About 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea (PubChem CID 67219696) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
PubChem CID67219696
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN6O3/c1-13(2)31-11-17(20-22(26)27-12-28-23(20)31)21(32)14-4-9-19(34-3)18(10-14)30-24(33)29-16-7-5-15(25)6-8-16/h4-13H,1-3H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyRVSDPFJSWUEPEK-UHFFFAOYSA-N
XLogP5.13
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methoxyphenyl]-3-(2-chlorophenyl)urea
CID 10367813
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 67219052
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
CID 67219992
1-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68904585
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
CID 67219596
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
CID 67219823
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 10322013
3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 69412791
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
CID 67220044
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea (CID 67219696) is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea is COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea?
The InChIKey is RVSDPFJSWUEPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-13(2)31-11-17(20-22(26)27-12-28-23(20)31)21(32)14-4-9-19(34-3)18(10-14)30-24(33)29-16-7-5-15(25)6-8-16/h4-13H,1-3H3,(H2,26,27,28)(H2,29,30,33).
What are the key properties of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea?
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea has a molecular weight of 478.94 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 67219696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).