ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H28N6S — CID 156817047

IUPACethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C/C(=C\C=C/C)NSNCc1cccc(-c2c[nH]c3ncnc(N)c23)c1.CC
InChIInChI=1S/C20H22N6S.C2H6/c1-3-5-9-16(4-2)26-27-25-11-14-7-6-8-15(10-14)17-12-22-20-18(17)19(21)23-13-24-20;1-2/h3-10,12-13,25-26H,2,11H2,1H3,(H3,21,22,23,24);1-2H3/b5-3-,16-9+;
InChIKeyFDWGJJREVOEOOV-GNNNDAFXSA-N
MW408.58 g/mol
LogP5.12
Rot. Bonds8

About ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156817047) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156817047
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Nameethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C/C(=C\C=C/C)NSNCc1cccc(-c2c[nH]c3ncnc(N)c23)c1.CC
InChIInChI=1S/C20H22N6S.C2H6/c1-3-5-9-16(4-2)26-27-25-11-14-7-6-8-15(10-14)17-12-22-20-18(17)19(21)23-13-24-20;1-2/h3-10,12-13,25-26H,2,11H2,1H3,(H3,21,22,23,24);1-2H3/b5-3-,16-9+;
InChIKeyFDWGJJREVOEOOV-GNNNDAFXSA-N
XLogP5.12
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156817047) is ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=C/C(=C\C=C/C)NSNCc1cccc(-c2c[nH]c3ncnc(N)c23)c1.CC.
What is the InChIKey of ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FDWGJJREVOEOOV-GNNNDAFXSA-N. The full InChI is InChI=1S/C20H22N6S.C2H6/c1-3-5-9-16(4-2)26-27-25-11-14-7-6-8-15(10-14)17-12-22-20-18(17)19(21)23-13-24-20;1-2/h3-10,12-13,25-26H,2,11H2,1H3,(H3,21,22,23,24);1-2H3/b5-3-,16-9+;.
What are the key properties of ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 408.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-[[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]sulfanylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156817047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).