N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

C21H24N4O2 — CID 66634836

IUPACN-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(NC3CCOC3)nc2)cc1
InChIInChI=1S/C21H24N4O2/c1-15(24-16(2)26)11-18-6-3-17(4-7-18)5-8-19-12-22-21(23-13-19)25-20-9-10-27-14-20/h3-4,6-7,12-13,15,20H,9-11,14H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJNGAWHMFLKUMSE-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.14
Rot. Bonds5

About N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634836) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634836
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(NC3CCOC3)nc2)cc1
InChIInChI=1S/C21H24N4O2/c1-15(24-16(2)26)11-18-6-3-17(4-7-18)5-8-19-12-22-21(23-13-19)25-20-9-10-27-14-20/h3-4,6-7,12-13,15,20H,9-11,14H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJNGAWHMFLKUMSE-UHFFFAOYSA-N
XLogP2.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
Mutant IDH1 inhibitor
CID 71542482
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488649
2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(oxolan-2-ylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45489173
(4R)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489958
(4S)-3-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490051
N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 56925023
N-{2-[4-(2-Cyclopentyloxy-pyrimidin-5-ylethynyl)-phenyl]-1-methyl-ethyl}-acetamide
CID 56925027
N-[1-[4-[2-[2-(6-azaspiro[3.4]octan-6-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 56925055
N-[1-[4-[2-[2-[cyclopentyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66610361
N-(1-(4-((2-(sec-Butylamino)pyrimidin-5-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66614337
N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 66634766

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634836) is N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(NC3CCOC3)nc2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is JNGAWHMFLKUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(24-16(2)26)11-18-6-3-17(4-7-18)5-8-19-12-22-21(23-13-19)25-20-9-10-27-14-20/h3-4,6-7,12-13,15,20H,9-11,14H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(oxolan-3-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).