(8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C23H27N5O2 — CID 135289866

IUPAC(8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCc1ccc([C@H](O)CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C23H27N5O2/c1-15-2-4-16(5-3-15)19(29)12-25-22(30)18-7-11-28(13-23(18)8-9-23)21-17-6-10-24-20(17)26-14-27-21/h2-6,10,14,18-19,29H,7-9,11-13H2,1H3,(H,25,30)(H,24,26,27)/t18-,19-/m1/s1
InChIKeyKBYCZNVJYVUMKO-RTBURBONSA-N
MW405.50 g/mol
LogP2.72
Rot. Bonds5

About (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135289866) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135289866
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCc1ccc([C@H](O)CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C23H27N5O2/c1-15-2-4-16(5-3-15)19(29)12-25-22(30)18-7-11-28(13-23(18)8-9-23)21-17-6-10-24-20(17)26-14-27-21/h2-6,10,14,18-19,29H,7-9,11-13H2,1H3,(H,25,30)(H,24,26,27)/t18-,19-/m1/s1
InChIKeyKBYCZNVJYVUMKO-RTBURBONSA-N
XLogP2.72
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135289866) is (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is Cc1ccc([C@H](O)CNC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.
What is the InChIKey of (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is KBYCZNVJYVUMKO-RTBURBONSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15-2-4-16(5-3-15)19(29)12-25-22(30)18-7-11-28(13-23(18)8-9-23)21-17-6-10-24-20(17)26-14-27-21/h2-6,10,14,18-19,29H,7-9,11-13H2,1H3,(H,25,30)(H,24,26,27)/t18-,19-/m1/s1.
What are the key properties of (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135289866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).