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

C24H22Cl2N6O2 — CID 67219541

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1ccc(Cl)c(C(=O)c2cn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C24H22Cl2N6O2/c1-12(2)32-10-17(20-22(27)28-11-29-23(20)32)21(33)16-9-15(5-6-18(16)26)30-24(34)31-19-7-4-14(25)8-13(19)3/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyLBGPCTAWSAZEPR-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.08
Rot. Bonds5

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

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea (PubChem CID 67219541) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea
PubChem CID67219541
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)Nc1ccc(Cl)c(C(=O)c2cn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C24H22Cl2N6O2/c1-12(2)32-10-17(20-22(27)28-11-29-23(20)32)21(33)16-9-15(5-6-18(16)26)30-24(34)31-19-7-4-14(25)8-13(19)3/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyLBGPCTAWSAZEPR-UHFFFAOYSA-N
XLogP6.08
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2,4-dichlorophenyl)urea
CID 10097373
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-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methoxyphenyl]-3-(2-chlorophenyl)urea
CID 10367813
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea
CID 67218955
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 67219052
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)-2-chlorophenyl]-3-phenylurea
CID 67219823
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68908358
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 11590505
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-2,4-dichlorobenzenesulfonamide
CID 67219741
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea (CID 67219541) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea is Cc1cc(Cl)ccc1NC(=O)Nc1ccc(Cl)c(C(=O)c2cn(C(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea?
The InChIKey is LBGPCTAWSAZEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-12(2)32-10-17(20-22(27)28-11-29-23(20)32)21(33)16-9-15(5-6-18(16)26)30-24(34)31-19-7-4-14(25)8-13(19)3/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea has a molecular weight of 497.39 g/mol, XLogP of 6.08, 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)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea is sourced from PubChem (CID 67219541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).