4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine

C25H28ClN7 — CID 66551695

IUPAC4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCCCn1cc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2nc(Cl)cc(C)c21
InChIInChI=1S/C25H28ClN7/c1-3-11-33-16-20(23-24(33)17(2)14-22(26)31-23)21-7-8-28-25(30-21)29-18-5-4-6-19(15-18)32-12-9-27-10-13-32/h4-8,14-16,27H,3,9-13H2,1-2H3,(H,28,29,30)
InChIKeyUEXYAHAFWFKBTI-UHFFFAOYSA-N
MW462.00 g/mol
LogP5.02
Rot. Bonds6

About 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine

4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 66551695) has the molecular formula C25H28ClN7 and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID66551695
Molecular FormulaC25H28ClN7
Molecular Weight462.00 g/mol
Exact Mass461.21
IUPAC Name4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCCCn1cc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2nc(Cl)cc(C)c21
InChIInChI=1S/C25H28ClN7/c1-3-11-33-16-20(23-24(33)17(2)14-22(26)31-23)21-7-8-28-25(30-21)29-18-5-4-6-19(15-18)32-12-9-27-10-13-32/h4-8,14-16,27H,3,9-13H2,1-2H3,(H,28,29,30)
InChIKeyUEXYAHAFWFKBTI-UHFFFAOYSA-N
XLogP5.02
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 46194952
4-(7-chloro-1-ethylpyrrolo[2,3-c]pyridin-3-yl)-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46195238
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 44816276
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
CID 118427708
N-(3-chlorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898122
N-(4-morpholin-4-ylphenyl)-4-(1-propylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 67445017
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 70342501
N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896430
3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 163899257

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 66551695) is 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine is CCCn1cc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2nc(Cl)cc(C)c21.
What is the InChIKey of 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is UEXYAHAFWFKBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7/c1-3-11-33-16-20(23-24(33)17(2)14-22(26)31-23)21-7-8-28-25(30-21)29-18-5-4-6-19(15-18)32-12-9-27-10-13-32/h4-8,14-16,27H,3,9-13H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 462.00 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 66551695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).