N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide

C34H39N7O3 — CID 58729004

IUPACN-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCCCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOCC3)c(N)c2)n1
InChIInChI=1S/C34H39N7O3/c1-23-27(7-6-8-29(23)38-33(42)24-9-12-26(13-10-24)40-15-4-3-5-16-40)30-22-39(2)34(43)32(37-30)36-25-11-14-31(28(35)21-25)41-17-19-44-20-18-41/h6-14,21-22H,3-5,15-20,35H2,1-2H3,(H,36,37)(H,38,42)
InChIKeyKZRBQWDDLFXFON-UHFFFAOYSA-N
MW593.73 g/mol
LogP5.16
Rot. Bonds7

About N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide

N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide (PubChem CID 58729004) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide
PubChem CID58729004
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC NameN-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCCCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOCC3)c(N)c2)n1
InChIInChI=1S/C34H39N7O3/c1-23-27(7-6-8-29(23)38-33(42)24-9-12-26(13-10-24)40-15-4-3-5-16-40)30-22-39(2)34(43)32(37-30)36-25-11-14-31(28(35)21-25)41-17-19-44-20-18-41/h6-14,21-22H,3-5,15-20,35H2,1-2H3,(H,36,37)(H,38,42)
InChIKeyKZRBQWDDLFXFON-UHFFFAOYSA-N
XLogP5.16
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895717
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-tert-butylpyridine-2-carboxamide
CID 58728943
N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-piperidin-1-ylbenzamide
CID 134812703
3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
CID 68605505
N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728914
N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 11852370
N-[3-[6-[4-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094
N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-5,6,7,8-tetrahydroindolizine-2-carboxamide
CID 118728348
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895059
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851477
4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66894885

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide (CID 58729004) is N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide is Cc1c(NC(=O)c2ccc(N3CCCCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCOCC3)c(N)c2)n1.
What is the InChIKey of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide?
The InChIKey is KZRBQWDDLFXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-23-27(7-6-8-29(23)38-33(42)24-9-12-26(13-10-24)40-15-4-3-5-16-40)30-22-39(2)34(43)32(37-30)36-25-11-14-31(28(35)21-25)41-17-19-44-20-18-41/h6-14,21-22H,3-5,15-20,35H2,1-2H3,(H,36,37)(H,38,42).
What are the key properties of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide?
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide has a molecular weight of 593.73 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 58729004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).