2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide

C62H64Cl2N6O2 — CID 158285098

IUPAC2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide
SMILESCC(C)(C)c1ccc(N)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3N)n2)c1.CC(C)(C)c1ccc(NC(=O)CCl)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)CCl)n2)c1
InChIInChI=1S/C33H33Cl2N3O2.C29H31N3/c1-32(2,3)24-12-16-28(37-30(39)20-34)22(18-24)10-14-26-8-7-9-27(36-26)15-11-23-19-25(33(4,5)6)13-17-29(23)38-31(40)21-35;1-28(2,3)22-12-16-26(30)20(18-22)10-14-24-8-7-9-25(32-24)15-11-21-19-23(29(4,5)6)13-17-27(21)31/h7-9,12-13,16-19H,20-21H2,1-6H3,(H,37,39)(H,38,40);7-9,12-13,16-19H,30-31H2,1-6H3
InChIKeyGKRKPVKOQIIDRM-UHFFFAOYSA-N
MW996.14 g/mol
LogP12.47
Rot. Bonds4

About 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide

2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide (PubChem CID 158285098) has the molecular formula C62H64Cl2N6O2 and a molecular weight of 996.14 g/mol. Its IUPAC name is 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide.

Molecular Properties

Compound Name2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide
PubChem CID158285098
Molecular FormulaC62H64Cl2N6O2
Molecular Weight996.14 g/mol
Exact Mass994.45
IUPAC Name2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide
SMILESCC(C)(C)c1ccc(N)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3N)n2)c1.CC(C)(C)c1ccc(NC(=O)CCl)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)CCl)n2)c1
InChIInChI=1S/C33H33Cl2N3O2.C29H31N3/c1-32(2,3)24-12-16-28(37-30(39)20-34)22(18-24)10-14-26-8-7-9-27(36-26)15-11-23-19-25(33(4,5)6)13-17-29(23)38-31(40)21-35;1-28(2,3)22-12-16-26(30)20(18-22)10-14-24-8-7-9-25(32-24)15-11-21-19-23(29(4,5)6)13-17-27(21)31/h7-9,12-13,16-19H,20-21H2,1-6H3,(H,37,39)(H,38,40);7-9,12-13,16-19H,30-31H2,1-6H3
InChIKeyGKRKPVKOQIIDRM-UHFFFAOYSA-N
XLogP12.47
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.14
LogP ≤ 512.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide with MolForge

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Related Compounds

N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide
CID 173478253
1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea
CID 157465346
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
CID 170468344
N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 59469562
(2-buta-1,3-diynyl-4-tert-butylphenyl)urea
CID 162406403
N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
CID 18630154
N-(2-amino-4-bromophenyl)-2-chloroacetamide
CID 66911433
2-amino-N-(4-tert-butyl-2-methylphenyl)acetamide
CID 82494146
N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide
CID 53268048
2-chloro-N-[5-(1,1-difluoroethyl)-2-fluorophenyl]acetamide
CID 166428369
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide?
The IUPAC name of 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide (CID 158285098) is 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide.
What is the SMILES notation for 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide?
The canonical SMILES for 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide is CC(C)(C)c1ccc(N)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3N)n2)c1.CC(C)(C)c1ccc(NC(=O)CCl)c(C#Cc2cccc(C#Cc3cc(C(C)(C)C)ccc3NC(=O)CCl)n2)c1.
What is the InChIKey of 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide?
The InChIKey is GKRKPVKOQIIDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O2.C29H31N3/c1-32(2,3)24-12-16-28(37-30(39)20-34)22(18-24)10-14-26-8-7-9-27(36-26)15-11-23-19-25(33(4,5)6)13-17-29(23)38-31(40)21-35;1-28(2,3)22-12-16-26(30)20(18-22)10-14-24-8-7-9-25(32-24)15-11-21-19-23(29(4,5)6)13-17-27(21)31/h7-9,12-13,16-19H,20-21H2,1-6H3,(H,37,39)(H,38,40);7-9,12-13,16-19H,30-31H2,1-6H3.
What are the key properties of 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide?
2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide has a molecular weight of 996.14 g/mol, XLogP of 12.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 158285098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).