[4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone

C22H26N6O2 — CID 58513400

IUPAC[4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1nc(N)nc(N2CCN(C(=O)C3CCOCC3)CC2)c1C#Cc1cccnc1
InChIInChI=1S/C22H26N6O2/c1-16-19(5-4-17-3-2-8-24-15-17)20(26-22(23)25-16)27-9-11-28(12-10-27)21(29)18-6-13-30-14-7-18/h2-3,8,15,18H,6-7,9-14H2,1H3,(H2,23,25,26)
InChIKeyCFPKPHBNSVHPJX-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.24
Rot. Bonds2

About [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone

[4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 58513400) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
PubChem CID58513400
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name[4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone
SMILESCc1nc(N)nc(N2CCN(C(=O)C3CCOCC3)CC2)c1C#Cc1cccnc1
InChIInChI=1S/C22H26N6O2/c1-16-19(5-4-17-3-2-8-24-15-17)20(26-22(23)25-16)27-9-11-28(12-10-27)21(29)18-6-13-30-14-7-18/h2-3,8,15,18H,6-7,9-14H2,1H3,(H2,23,25,26)
InChIKeyCFPKPHBNSVHPJX-UHFFFAOYSA-N
XLogP1.24
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone (CID 58513400) is [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone is Cc1nc(N)nc(N2CCN(C(=O)C3CCOCC3)CC2)c1C#Cc1cccnc1.
What is the InChIKey of [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is CFPKPHBNSVHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-19(5-4-17-3-2-8-24-15-17)20(26-22(23)25-16)27-9-11-28(12-10-27)21(29)18-6-13-30-14-7-18/h2-3,8,15,18H,6-7,9-14H2,1H3,(H2,23,25,26).
What are the key properties of [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone?
[4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-methyl-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 58513400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).