(2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

C18H22N6S — CID 164642253

IUPAC(2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCN(Cc1nccs1)[C@H]1CC12CCN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H22N6S/c1-23(11-15-19-6-9-25-15)14-10-18(14)3-7-24(8-4-18)17-13-2-5-20-16(13)21-12-22-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyZUVZZPCMYKSRLP-AWEZNQCLSA-N
MW354.48 g/mol
LogP2.91
Rot. Bonds4

About (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

(2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (PubChem CID 164642253) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound Name(2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
PubChem CID164642253
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name(2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCN(Cc1nccs1)[C@H]1CC12CCN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H22N6S/c1-23(11-15-19-6-9-25-15)14-10-18(14)3-7-24(8-4-18)17-13-2-5-20-16(13)21-12-22-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyZUVZZPCMYKSRLP-AWEZNQCLSA-N
XLogP2.91
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (CID 164642253) is (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is CN(Cc1nccs1)[C@H]1CC12CCN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The InChIKey is ZUVZZPCMYKSRLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6S/c1-23(11-15-19-6-9-25-15)14-10-18(14)3-7-24(8-4-18)17-13-2-5-20-16(13)21-12-22-17/h2,5-6,9,12,14H,3-4,7-8,10-11H2,1H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
(2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine has a molecular weight of 354.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 164642253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).