2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine

C19H16ClN7 — CID 170775430

IUPAC2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine
SMILESCc1cccc(/C=N/Nc2nc(Cl)nc3c2ncn3Cc2ccncc2)c1
InChIInChI=1S/C19H16ClN7/c1-13-3-2-4-15(9-13)10-23-26-17-16-18(25-19(20)24-17)27(12-22-16)11-14-5-7-21-8-6-14/h2-10,12H,11H2,1H3,(H,24,25,26)/b23-10+
InChIKeyDWTWBTHZGWZJAE-AUEPDCJTSA-N
MW377.84 g/mol
LogP3.68
Rot. Bonds5

About 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine

2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine (PubChem CID 170775430) has the molecular formula C19H16ClN7 and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine
PubChem CID170775430
Molecular FormulaC19H16ClN7
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine
SMILESCc1cccc(/C=N/Nc2nc(Cl)nc3c2ncn3Cc2ccncc2)c1
InChIInChI=1S/C19H16ClN7/c1-13-3-2-4-15(9-13)10-23-26-17-16-18(25-19(20)24-17)27(12-22-16)11-14-5-7-21-8-6-14/h2-10,12H,11H2,1H3,(H,24,25,26)/b23-10+
InChIKeyDWTWBTHZGWZJAE-AUEPDCJTSA-N
XLogP3.68
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone
CID 175967421
N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 170724562
2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine
CID 175967458
N-(2,6-dichloropurin-9-yl)-1-(3-methylphenyl)methanimine
CID 175967473
9-(4-chlorophenyl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
CID 170724614
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
N-[(3-methylphenyl)methylideneamino]-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175967320
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
CID 5271944
N-[(3-methylphenyl)methylideneamino]-2-morpholin-4-yl-9-[4-(trifluoromethyl)phenyl]purin-6-amine
CID 170724712
2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 171621164

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine?
The IUPAC name of 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine (CID 170775430) is 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine?
The canonical SMILES for 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine is Cc1cccc(/C=N/Nc2nc(Cl)nc3c2ncn3Cc2ccncc2)c1.
What is the InChIKey of 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine?
The InChIKey is DWTWBTHZGWZJAE-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H16ClN7/c1-13-3-2-4-15(9-13)10-23-26-17-16-18(25-19(20)24-17)27(12-22-16)11-14-5-7-21-8-6-14/h2-10,12H,11H2,1H3,(H,24,25,26)/b23-10+.
What are the key properties of 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine?
2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine has a molecular weight of 377.84 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine is sourced from PubChem (CID 170775430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).