6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine

C22H22ClN7O — CID 174597306

IUPAC6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
SMILESNCc1ccc(Cl)c(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)c1
InChIInChI=1S/C22H22ClN7O/c23-18-6-1-14(12-24)11-17(18)19-20-21(26-13-25-20)29-22(28-19)27-15-2-4-16(5-3-15)30-7-9-31-10-8-30/h1-6,11,13H,7-10,12,24H2,(H2,25,26,27,28,29)
InChIKeyYCOSTYVKQDKUBY-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.71
Rot. Bonds5

About 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine

6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine (PubChem CID 174597306) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine.

Molecular Properties

Compound Name6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
PubChem CID174597306
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
SMILESNCc1ccc(Cl)c(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)c1
InChIInChI=1S/C22H22ClN7O/c23-18-6-1-14(12-24)11-17(18)19-20-21(26-13-25-20)29-22(28-19)27-15-2-4-16(5-3-15)30-7-9-31-10-8-30/h1-6,11,13H,7-10,12,24H2,(H2,25,26,27,28,29)
InChIKeyYCOSTYVKQDKUBY-UHFFFAOYSA-N
XLogP3.71
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(dimethylamino)phenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
CID 174581810
1-[methyl-[5-[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]-2-pyridinyl]amino]propan-2-ol
CID 174597339
6-chloro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 121468961
N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-7H-purin-2-amine
CID 45493316
6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 146282299
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
2-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 117079432
5-fluoro-4-(5-fluoro-1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 24889684
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
CID 117080367
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
8-methyl-N-(4-morpholin-4-ylphenyl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-amine
CID 25060894

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine?
The IUPAC name of 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine (CID 174597306) is 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine.
What is the SMILES notation for 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine?
The canonical SMILES for 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine is NCc1ccc(Cl)c(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)c1.
What is the InChIKey of 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine?
The InChIKey is YCOSTYVKQDKUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c23-18-6-1-14(12-24)11-17(18)19-20-21(26-13-25-20)29-22(28-19)27-15-2-4-16(5-3-15)30-7-9-31-10-8-30/h1-6,11,13H,7-10,12,24H2,(H2,25,26,27,28,29).
What are the key properties of 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine?
6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine has a molecular weight of 435.92 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-2-chlorophenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine is sourced from PubChem (CID 174597306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).