(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide

C23H23ClN8O2 — CID 71667017

IUPAC(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1
InChIInChI=1S/C23H23ClN8O2/c1-29(2)12-4-5-19(33)30(3)18-11-10-17(13-26-18)32-22-20(21(25)27-14-28-22)31(23(32)34)16-8-6-15(24)7-9-16/h4-11,13-14H,12H2,1-3H3,(H2,25,27,28)/b5-4+
InChIKeyCMBUKMHAHJNPKU-SNAWJCMRSA-N
MW478.94 g/mol
LogP2.28
Rot. Bonds6

About (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 71667017) has the molecular formula C23H23ClN8O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID71667017
Molecular FormulaC23H23ClN8O2
Molecular Weight478.94 g/mol
Exact Mass478.16
IUPAC Name(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1
InChIInChI=1S/C23H23ClN8O2/c1-29(2)12-4-5-19(33)30(3)18-11-10-17(13-26-18)32-22-20(21(25)27-14-28-22)31(23(32)34)16-8-6-15(24)7-9-16/h4-11,13-14H,12H2,1-3H3,(H2,25,27,28)/b5-4+
InChIKeyCMBUKMHAHJNPKU-SNAWJCMRSA-N
XLogP2.28
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 71667017) is (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1.
What is the InChIKey of (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is CMBUKMHAHJNPKU-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H23ClN8O2/c1-29(2)12-4-5-19(33)30(3)18-11-10-17(13-26-18)32-22-20(21(25)27-14-28-22)31(23(32)34)16-8-6-15(24)7-9-16/h4-11,13-14H,12H2,1-3H3,(H2,25,27,28)/b5-4+.
What are the key properties of (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 478.94 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 71667017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).