N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C33H38N6O3 — CID 58728914

IUPACN-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(O)C3)c(N)c2)n1
InChIInChI=1S/C33H38N6O3/c1-20-25(7-6-8-27(20)37-31(41)21-9-11-22(12-10-21)33(2,3)4)28-19-38(5)32(42)30(36-28)35-23-13-14-29(26(34)17-23)39-16-15-24(40)18-39/h6-14,17,19,24,40H,15-16,18,34H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyWJZOOEUUUOJXAM-UHFFFAOYSA-N
MW566.71 g/mol
LogP5.20
Rot. Bonds6

About N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 58728914) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID58728914
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC NameN-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(O)C3)c(N)c2)n1
InChIInChI=1S/C33H38N6O3/c1-20-25(7-6-8-27(20)37-31(41)21-9-11-22(12-10-21)33(2,3)4)28-19-38(5)32(42)30(36-28)35-23-13-14-29(26(34)17-23)39-16-15-24(40)18-39/h6-14,17,19,24,40H,15-16,18,34H2,1-5H3,(H,35,36)(H,37,41)
InChIKeyWJZOOEUUUOJXAM-UHFFFAOYSA-N
XLogP5.20
TPSA125.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

N-[3-[6-(3-amino-4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 11852776
N-[5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorophenyl]oxolane-2-carboxamide
CID 58729038
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
CID 59374883
4-tert-butyl-N-[3-[6-[4-(2,3-dihydroxypropylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]benzamide
CID 66895695
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-(N-methyl-4-pyrrolidin-1-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851773
4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11851678
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-oxo-1-pyridinyl)anilino]pyrazin-2-yl]phenyl]benzamide
CID 11851772
4-tert-butyl-N-[3-[6-[4-[2-(hydroxymethyl)morpholin-4-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11851774
4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852096
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-morpholin-4-ylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11852182
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-piperidin-1-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 11852268
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 58728914) is N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCC(O)C3)c(N)c2)n1.
What is the InChIKey of N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is WJZOOEUUUOJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-20-25(7-6-8-27(20)37-31(41)21-9-11-22(12-10-21)33(2,3)4)28-19-38(5)32(42)30(36-28)35-23-13-14-29(26(34)17-23)39-16-15-24(40)18-39/h6-14,17,19,24,40H,15-16,18,34H2,1-5H3,(H,35,36)(H,37,41).
What are the key properties of N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 566.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 58728914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).