(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone

C18H20N6OS — CID 66653846

IUPAC(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)sn1
InChIInChI=1S/C18H20N6OS/c1-12-8-14(26-22-12)17(25)24-7-6-23(9-18(10-24)3-4-18)16-13-2-5-19-15(13)20-11-21-16/h2,5,8,11H,3-4,6-7,9-10H2,1H3,(H,19,20,21)
InChIKeyRYFRNGJOTICOPE-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.47
Rot. Bonds2

About (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone

(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone (PubChem CID 66653846) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
PubChem CID66653846
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)sn1
InChIInChI=1S/C18H20N6OS/c1-12-8-14(26-22-12)17(25)24-7-6-23(9-18(10-24)3-4-18)16-13-2-5-19-15(13)20-11-21-16/h2,5,8,11H,3-4,6-7,9-10H2,1H3,(H,19,20,21)
InChIKeyRYFRNGJOTICOPE-UHFFFAOYSA-N
XLogP2.47
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
The IUPAC name of (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone (CID 66653846) is (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone.
What is the SMILES notation for (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
The canonical SMILES for (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone is Cc1cc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)sn1.
What is the InChIKey of (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
The InChIKey is RYFRNGJOTICOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-12-8-14(26-22-12)17(25)24-7-6-23(9-18(10-24)3-4-18)16-13-2-5-19-15(13)20-11-21-16/h2,5,8,11H,3-4,6-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone has a molecular weight of 368.47 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone is sourced from PubChem (CID 66653846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).