N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide

C23H28N8O3S — CID 89419462

IUPACN-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide
SMILESC=C(/C(=C\C=C/N)c1nc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1)N(C)S(C)(=O)=O
InChIInChI=1S/C23H28N8O3S/c1-16(30(2)35(3,32)33)19(5-4-10-24)21-28-20-22(25-15-26-23(20)29-21)27-17-6-8-18(9-7-17)31-11-13-34-14-12-31/h4-10,15H,1,11-14,24H2,2-3H3,(H2,25,26,27,28,29)/b10-4-,19-5+
InChIKeySQAOBQWPRVBENI-GENQMPGTSA-N
MW496.60 g/mol
LogP2.19
Rot. Bonds8

About N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide

N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide (PubChem CID 89419462) has the molecular formula C23H28N8O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide
PubChem CID89419462
Molecular FormulaC23H28N8O3S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC NameN-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide
SMILESC=C(/C(=C\C=C/N)c1nc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1)N(C)S(C)(=O)=O
InChIInChI=1S/C23H28N8O3S/c1-16(30(2)35(3,32)33)19(5-4-10-24)21-28-20-22(25-15-26-23(20)29-21)27-17-6-8-18(9-7-17)31-11-13-34-14-12-31/h4-10,15H,1,11-14,24H2,2-3H3,(H2,25,26,27,28,29)/b10-4-,19-5+
InChIKeySQAOBQWPRVBENI-GENQMPGTSA-N
XLogP2.19
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.19
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': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

6-N-cyclopropyl-8-N-(4-morpholin-4-ylphenyl)-7H-purine-6,8-diamine
CID 117092148
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
CID 117080367
4-(4-morpholin-4-ylanilino)-7-propan-2-yl-7,8-dihydro-5H-pteridin-6-one
CID 91961610
4-[[7-(3-methyl-4-morpholin-4-ylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89145726
ethane;6-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 143267063
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591810
5-bromo-3-N-(4-morpholin-4-ylphenyl)pyrazine-2,3-diamine
CID 152621698
4-chloro-6-(4-morpholin-4-ylanilino)pyrimidine-5-carbonitrile
CID 87644759
N-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 993401
N-[4-(morpholin-4-ylmethyl)phenyl]-7H-purin-6-amine
CID 108773228
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide (CID 89419462) is N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide is C=C(/C(=C\C=C/N)c1nc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1)N(C)S(C)(=O)=O.
What is the InChIKey of N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide?
The InChIKey is SQAOBQWPRVBENI-GENQMPGTSA-N. The full InChI is InChI=1S/C23H28N8O3S/c1-16(30(2)35(3,32)33)19(5-4-10-24)21-28-20-22(25-15-26-23(20)29-21)27-17-6-8-18(9-7-17)31-11-13-34-14-12-31/h4-10,15H,1,11-14,24H2,2-3H3,(H2,25,26,27,28,29)/b10-4-,19-5+.
What are the key properties of N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide?
N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide has a molecular weight of 496.60 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-6-amino-3-[6-(4-morpholin-4-ylanilino)-7H-purin-8-yl]hexa-1,3,5-trien-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 89419462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).