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

C23H21ClN6O2 — CID 67219823

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
SMILESCC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C23H21ClN6O2/c1-13(2)30-11-16(18-21(25)26-12-27-22(18)30)20(31)15-9-6-10-17(19(15)24)29-23(32)28-14-7-4-3-5-8-14/h3-13H,1-2H3,(H2,25,26,27)(H2,28,29,32)
InChIKeyRPEOHODXJFXJMN-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)-2-chlorophenyl]-3-phenylurea

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea (PubChem CID 67219823) 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)-2-chlorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
PubChem CID67219823
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)-2-chlorophenyl]-3-phenylurea
SMILESCC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C23H21ClN6O2/c1-13(2)30-11-16(18-21(25)26-12-27-22(18)30)20(31)15-9-6-10-17(19(15)24)29-23(32)28-14-7-4-3-5-8-14/h3-13H,1-2H3,(H2,25,26,27)(H2,28,29,32)
InChIKeyRPEOHODXJFXJMN-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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Related Compounds

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
CID 67219880
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
CID 67220044
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-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea
CID 67219541
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-cyanobenzenesulfonamide
CID 67220052
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2,4-dichlorophenyl)urea
CID 10097373
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea
CID 67218955
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 67219696
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
1-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68904585
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 10322013
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea (CID 67219823) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea is CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2Cl)c2c(N)ncnc21.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea?
The InChIKey is RPEOHODXJFXJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-13(2)30-11-16(18-21(25)26-12-27-22(18)30)20(31)15-9-6-10-17(19(15)24)29-23(32)28-14-7-4-3-5-8-14/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)-2-chlorophenyl]-3-phenylurea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea 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)-2-chlorophenyl]-3-phenylurea is sourced from PubChem (CID 67219823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).