6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

C19H23N7OS2 — CID 146282299

IUPAC6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
SMILESc1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@H]3CCSSC3)c2[nH]1
InChIInChI=1S/C19H23N7OS2/c1-3-15(26-6-8-27-9-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-10-28-29-11-14/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25)/t14-/m0/s1
InChIKeySEXAICRHSPFXAW-AWEZNQCLSA-N
MW429.58 g/mol
LogP3.50
Rot. Bonds5

About 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine (PubChem CID 146282299) has the molecular formula C19H23N7OS2 and a molecular weight of 429.58 g/mol. Its IUPAC name is 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
PubChem CID146282299
Molecular FormulaC19H23N7OS2
Molecular Weight429.58 g/mol
Exact Mass429.14
IUPAC Name6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
SMILESc1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@H]3CCSSC3)c2[nH]1
InChIInChI=1S/C19H23N7OS2/c1-3-15(26-6-8-27-9-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-10-28-29-11-14/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25)/t14-/m0/s1
InChIKeySEXAICRHSPFXAW-AWEZNQCLSA-N
XLogP3.50
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine
CID 158553883
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
CID 91895225
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
ethyl 4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate;6-N-(4-methoxyphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;6-N-(3-methylphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 158846133
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
6-[4-(dimethylamino)phenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
CID 174581810
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
CID 143049590
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
2-chloro-N-(4-morpholin-4-ylcyclohexyl)-7H-purin-6-amine
CID 87725250
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
CID 117080367

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine (CID 146282299) is 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine is c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@H]3CCSSC3)c2[nH]1.
What is the InChIKey of 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
The InChIKey is SEXAICRHSPFXAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N7OS2/c1-3-15(26-6-8-27-9-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-10-28-29-11-14/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25)/t14-/m0/s1.
What are the key properties of 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine?
6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine has a molecular weight of 429.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 146282299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).