N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide

C32H35FN6O3 — CID 59374883

IUPACN-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCOCC3)c(N)c2)c1=O
InChIInChI=1S/C32H35FN6O3/c1-32(2,3)21-10-8-20(9-11-21)30(40)37-25-7-5-6-23(28(25)33)26-19-38(4)31(41)29(36-26)35-22-12-13-27(24(34)18-22)39-14-16-42-17-15-39/h5-13,18-19H,14-17,34H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyMLVSLULHYSHEKB-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.30
Rot. Bonds6

About N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide

N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide (PubChem CID 59374883) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
PubChem CID59374883
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC NameN-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCOCC3)c(N)c2)c1=O
InChIInChI=1S/C32H35FN6O3/c1-32(2,3)21-10-8-20(9-11-21)30(40)37-25-7-5-6-23(28(25)33)26-19-38(4)31(41)29(36-26)35-22-12-13-27(24(34)18-22)39-14-16-42-17-15-39/h5-13,18-19H,14-17,34H2,1-4H3,(H,35,36)(H,37,40)
InChIKeyMLVSLULHYSHEKB-UHFFFAOYSA-N
XLogP5.30
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.30
H-Bond Donors ≤ 53
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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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-fluorophenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide (CID 59374883) is N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCOCC3)c(N)c2)c1=O.
What is the InChIKey of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
The InChIKey is MLVSLULHYSHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-32(2,3)21-10-8-20(9-11-21)30(40)37-25-7-5-6-23(28(25)33)26-19-38(4)31(41)29(36-26)35-22-12-13-27(24(34)18-22)39-14-16-42-17-15-39/h5-13,18-19H,14-17,34H2,1-4H3,(H,35,36)(H,37,40).
What are the key properties of N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide?
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]-4-tert-butylbenzamide has a molecular weight of 570.67 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluorophenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 59374883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).