N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide

C21H25FN6O2 — CID 70327516

IUPACN-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide
SMILESCC(=O)NCCCC(C)(C)CN(NC(=O)c1ccc(F)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C21H25FN6O2/c1-15(29)24-11-4-10-21(2,3)14-28(19-9-12-25-18(13-23)26-19)27-20(30)16-5-7-17(22)8-6-16/h5-9,12H,4,10-11,14H2,1-3H3,(H,24,29)(H,27,30)
InChIKeyTVAIKEBCIOZUHC-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.58
Rot. Bonds9

About N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide

N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide (PubChem CID 70327516) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide.

Molecular Properties

Compound NameN-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide
PubChem CID70327516
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC NameN-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide
SMILESCC(=O)NCCCC(C)(C)CN(NC(=O)c1ccc(F)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C21H25FN6O2/c1-15(29)24-11-4-10-21(2,3)14-28(19-9-12-25-18(13-23)26-19)27-20(30)16-5-7-17(22)8-6-16/h5-9,12H,4,10-11,14H2,1-3H3,(H,24,29)(H,27,30)
InChIKeyTVAIKEBCIOZUHC-UHFFFAOYSA-N
XLogP2.58
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-fluorobenzohydrazide
CID 11587914
N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide
CID 70328072
tert-butyl N-[5-[(2-chloropyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]carbamate
CID 91616883
N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide;1,1-difluoropropan-2-one
CID 143197064
2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 70328060
N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide
CID 70327257
4-fluoro-N-[3-[(4-methylpyrimidin-2-yl)amino]propyl]benzamide
CID 133309502
1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 11598625
1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
CID 143197055
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
methyl 2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]acetate
CID 70327195
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide?
The IUPAC name of N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide (CID 70327516) is N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide.
What is the SMILES notation for N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide?
The canonical SMILES for N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide is CC(=O)NCCCC(C)(C)CN(NC(=O)c1ccc(F)cc1)c1ccnc(C#N)n1.
What is the InChIKey of N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide?
The InChIKey is TVAIKEBCIOZUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-15(29)24-11-4-10-21(2,3)14-28(19-9-12-25-18(13-23)26-19)27-20(30)16-5-7-17(22)8-6-16/h5-9,12H,4,10-11,14H2,1-3H3,(H,24,29)(H,27,30).
What are the key properties of N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide?
N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide has a molecular weight of 412.47 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide is sourced from PubChem (CID 70327516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).