N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide

C26H29N5O3 — CID 123912404

IUPACN-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCCNC(=O)c2cc(C)cn(Cc3cccc(C)c3)c2=O)n1
InChIInChI=1S/C26H29N5O3/c1-19-9-8-10-21(15-19)18-31-17-20(2)16-22(25(31)33)24(32)27-12-6-4-5-7-13-28-26-29-14-11-23(30-26)34-3/h8-11,14-17H,6-7,12-13,18H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyZFNNABPKOPMUPM-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.94
Rot. Bonds9

About N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide

N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 123912404) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID123912404
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCCNC(=O)c2cc(C)cn(Cc3cccc(C)c3)c2=O)n1
InChIInChI=1S/C26H29N5O3/c1-19-9-8-10-21(15-19)18-31-17-20(2)16-22(25(31)33)24(32)27-12-6-4-5-7-13-28-26-29-14-11-23(30-26)34-3/h8-11,14-17H,6-7,12-13,18H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyZFNNABPKOPMUPM-UHFFFAOYSA-N
XLogP2.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 134185437
1-[(3-chlorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
CID 59362459
5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 59362516
N-(3-hydroxypropyl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110907215
tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
CID 158251380
N-but-3-ynyl-4-methoxypyrimidin-2-amine
CID 112690842
5-N-ethyl-3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 129022652
N-[(1-hydroxycyclobutyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 111445693
5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide
CID 161285967
3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 145267575
N-fluoromethanamine;5-formyl-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 145267435
2-[(4-methoxypyrimidin-2-yl)amino]-1-(3-methylphenyl)ethanol
CID 133375715

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide (CID 123912404) is N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCC#CCCNC(=O)c2cc(C)cn(Cc3cccc(C)c3)c2=O)n1.
What is the InChIKey of N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is ZFNNABPKOPMUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-19-9-8-10-21(15-19)18-31-17-20(2)16-22(25(31)33)24(32)27-12-6-4-5-7-13-28-26-29-14-11-23(30-26)34-3/h8-11,14-17H,6-7,12-13,18H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 123912404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).