(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone

C17H21N5OS — CID 98895991

IUPAC(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCc1nc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)C3)cs1
InChIInChI=1S/C17H21N5OS/c1-12-20-14(11-24-12)15(23)22-7-3-17(4-8-22)9-13(10-17)21-16-18-5-2-6-19-16/h2,5-6,11,13H,3-4,7-10H2,1H3,(H,18,19,21)
InChIKeyQMDCZSZREFKZMT-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.74
Rot. Bonds3

About (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone

(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 98895991) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID98895991
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCc1nc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)C3)cs1
InChIInChI=1S/C17H21N5OS/c1-12-20-14(11-24-12)15(23)22-7-3-17(4-8-22)9-13(10-17)21-16-18-5-2-6-19-16/h2,5-6,11,13H,3-4,7-10H2,1H3,(H,18,19,21)
InChIKeyQMDCZSZREFKZMT-UHFFFAOYSA-N
XLogP2.74
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone (CID 98895991) is (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone is Cc1nc(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)C3)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is QMDCZSZREFKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12-20-14(11-24-12)15(23)22-7-3-17(4-8-22)9-13(10-17)21-16-18-5-2-6-19-16/h2,5-6,11,13H,3-4,7-10H2,1H3,(H,18,19,21).
What are the key properties of (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone?
(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 343.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 98895991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).