N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

C26H29N7O3 — CID 123972939

IUPACN-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCOc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)C=CCN(C)C)cc3)c3ncnc(N)c32)ccc1C
InChIInChI=1S/C26H29N7O3/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29)
InChIKeyPPDMFPFPXUUVTQ-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.55
Rot. Bonds7

About N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 123972939) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID123972939
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCOc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)C=CCN(C)C)cc3)c3ncnc(N)c32)ccc1C
InChIInChI=1S/C26H29N7O3/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29)
InChIKeyPPDMFPFPXUUVTQ-UHFFFAOYSA-N
XLogP2.55
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.55
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 N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 123972939) is N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)C=CCN(C)C)cc3)c3ncnc(N)c32)ccc1C.
What is the InChIKey of N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is PPDMFPFPXUUVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3/h6-13,15-16H,14H2,1-5H3,(H2,27,28,29).
What are the key properties of N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 487.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 123972939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).