N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide

C27H32N6O — CID 166877225

IUPACN-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCC/C=C(\C=N\C)Nc1ncc(-c2ccc(CC(=O)Nc3ccc(C(C)(C)C)nc3)cc2)cn1
InChIInChI=1S/C27H32N6O/c1-6-7-22(17-28-5)33-26-30-15-21(16-31-26)20-10-8-19(9-11-20)14-25(34)32-23-12-13-24(29-18-23)27(2,3)4/h7-13,15-18H,6,14H2,1-5H3,(H,32,34)(H,30,31,33)/b22-7+,28-17+
InChIKeyISIMWAHKMWDRPD-IZIZMDIESA-N
MW456.59 g/mol
LogP5.42
Rot. Bonds8

About N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide

N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 166877225) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide
PubChem CID166877225
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide
SMILESCC/C=C(\C=N\C)Nc1ncc(-c2ccc(CC(=O)Nc3ccc(C(C)(C)C)nc3)cc2)cn1
InChIInChI=1S/C27H32N6O/c1-6-7-22(17-28-5)33-26-30-15-21(16-31-26)20-10-8-19(9-11-20)14-25(34)32-23-12-13-24(29-18-23)27(2,3)4/h7-13,15-18H,6,14H2,1-5H3,(H,32,34)(H,30,31,33)/b22-7+,28-17+
InChIKeyISIMWAHKMWDRPD-IZIZMDIESA-N
XLogP5.42
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 159863532
2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166877119
2-(4-methylphenyl)-N-[6-(propylamino)-3-pyridinyl]acetamide
CID 113009090
N-[6-(diethylamino)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113014581
N-[6-(tert-butylamino)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113014791
2-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-N-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 176939197
2-[5-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]acetic acid
CID 107338384
N-(6-tert-butyl-3-pyridinyl)-2-[2-fluoro-4-(5-fluoro-7H-cyclopenta[b]pyridin-3-yl)phenyl]acetamide
CID 162045156
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
2-(4-methylphenyl)-N-[6-(2-methylpropylamino)-3-pyridinyl]acetamide
CID 113009635
N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[[3-(methylamino)cyclobuta-1,3-dien-1-yl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 166877130
2-(4-acetamidophenyl)-N-[6-(dimethylamino)-3-pyridinyl]acetamide
CID 30295273

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide (CID 166877225) is N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide is CC/C=C(\C=N\C)Nc1ncc(-c2ccc(CC(=O)Nc3ccc(C(C)(C)C)nc3)cc2)cn1.
What is the InChIKey of N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is ISIMWAHKMWDRPD-IZIZMDIESA-N. The full InChI is InChI=1S/C27H32N6O/c1-6-7-22(17-28-5)33-26-30-15-21(16-31-26)20-10-8-19(9-11-20)14-25(34)32-23-12-13-24(29-18-23)27(2,3)4/h7-13,15-18H,6,14H2,1-5H3,(H,32,34)(H,30,31,33)/b22-7+,28-17+.
What are the key properties of N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide?
N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 166877225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).