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

C23H23ClN8O2 — CID 78145194

IUPACN-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)CC=CC(=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)
InChIKeyCMBUKMHAHJNPKU-UHFFFAOYSA-N
MW478.94 g/mol
LogP2.28
Rot. Bonds6

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

N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 78145194) has the molecular formula C23H23ClN8O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID78145194
Molecular FormulaC23H23ClN8O2
Molecular Weight478.94 g/mol
Exact Mass478.16
IUPAC NameN-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)CC=CC(=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)
InChIKeyCMBUKMHAHJNPKU-UHFFFAOYSA-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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Related Compounds

Imidazo[1,2-a]pyridine deriv. 1d
CID 6539021
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2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
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12-[4-(4-Acetylpiperazin-1-yl)anilino]-7-(2-chlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 68195071
2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
CID 71061878
9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
CID 71061987
N-[3-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72202870
N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713175
N-[3-[7-(cyclopropylmethyl)-2-[[6-(dimethylamino)-3-pyridinyl]amino]-8-oxopurin-9-yl]phenyl]prop-2-enamide
CID 77844241
Cdk6/9-IN-1
CID 146047137
US11248001, Example 493
CID 154653640
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 78145194) is 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 N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)CC=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1.
What is the InChIKey of N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is CMBUKMHAHJNPKU-UHFFFAOYSA-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).
What are the key properties of N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide?
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 N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 78145194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).