(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile

C22H13Cl2N7 — CID 58774720

IUPAC(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile
SMILESC#Cc1ccc(Nc2nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H13Cl2N7/c1-2-13-5-7-15(8-6-13)28-22-30-20-19(26-12-27-20)21(31-22)29-18-16(23)10-14(4-3-9-25)11-17(18)24/h1,3-8,10-12H,(H3,26,27,28,29,30,31)/b4-3+
InChIKeyLOCRCBNLAKOXMZ-ONEGZZNKSA-N
MW446.30 g/mol
LogP5.66
Rot. Bonds5

About (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile

(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile (PubChem CID 58774720) has the molecular formula C22H13Cl2N7 and a molecular weight of 446.30 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile
PubChem CID58774720
Molecular FormulaC22H13Cl2N7
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile
SMILESC#Cc1ccc(Nc2nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H13Cl2N7/c1-2-13-5-7-15(8-6-13)28-22-30-20-19(26-12-27-20)21(31-22)29-18-16(23)10-14(4-3-9-25)11-17(18)24/h1,3-8,10-12H,(H3,26,27,28,29,30,31)/b4-3+
InChIKeyLOCRCBNLAKOXMZ-ONEGZZNKSA-N
XLogP5.66
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile (CID 58774720) is (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile is C#Cc1ccc(Nc2nc(Nc3c(Cl)cc(/C=C/C#N)cc3Cl)c3[nH]cnc3n2)cc1.
What is the InChIKey of (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile?
The InChIKey is LOCRCBNLAKOXMZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H13Cl2N7/c1-2-13-5-7-15(8-6-13)28-22-30-20-19(26-12-27-20)21(31-22)29-18-16(23)10-14(4-3-9-25)11-17(18)24/h1,3-8,10-12H,(H3,26,27,28,29,30,31)/b4-3+.
What are the key properties of (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile?
(E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile has a molecular weight of 446.30 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-4-[[2-(4-ethynylanilino)-7H-purin-6-yl]amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 58774720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).