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

C23H21ClN6O2 — CID 10253133

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
SMILESCC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIInChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(19-21(25)26-12-27-22(19)30)20(31)14-4-3-5-17(10-14)29-23(32)28-16-8-6-15(24)7-9-16/h3-13H,1-2H3,(H2,25,26,27)(H2,28,29,32)
InChIKeyBAABCALYOOIAEM-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.12
Rot. Bonds5

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

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 10253133) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID10253133
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
SMILESCC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIInChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(19-21(25)26-12-27-22(19)30)20(31)14-4-3-5-17(10-14)29-23(32)28-16-8-6-15(24)7-9-16/h3-13H,1-2H3,(H2,25,26,27)(H2,28,29,32)
InChIKeyBAABCALYOOIAEM-UHFFFAOYSA-N
XLogP5.12
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea (CID 10253133) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea is CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is BAABCALYOOIAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(19-21(25)26-12-27-22(19)30)20(31)14-4-3-5-17(10-14)29-23(32)28-16-8-6-15(24)7-9-16/h3-13H,1-2H3,(H2,25,26,27)(H2,28,29,32).
What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 448.91 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 10253133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).