N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C23H28N4O — CID 66610361

IUPACN-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCCC3)n2)cc1
InChIInChI=1S/C23H28N4O/c1-17(25-18(2)28)16-20-10-8-19(9-11-20)12-13-21-14-15-24-23(26-21)27(3)22-6-4-5-7-22/h8-11,14-15,17,22H,4-7,16H2,1-3H3,(H,25,28)
InChIKeyDWYAAFOKFUBCQN-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.32
Rot. Bonds5

About N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66610361) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66610361
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCCC3)n2)cc1
InChIInChI=1S/C23H28N4O/c1-17(25-18(2)28)16-20-10-8-19(9-11-20)12-13-21-14-15-24-23(26-21)27(3)22-6-4-5-7-22/h8-11,14-15,17,22H,4-7,16H2,1-3H3,(H,25,28)
InChIKeyDWYAAFOKFUBCQN-UHFFFAOYSA-N
XLogP3.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66610361) is N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)C3CCCC3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is DWYAAFOKFUBCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17(25-18(2)28)16-20-10-8-19(9-11-20)12-13-21-14-15-24-23(26-21)27(3)22-6-4-5-7-22/h8-11,14-15,17,22H,4-7,16H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66610361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).