(8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C22H26N6O2 — CID 153308917

IUPAC(8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1ccccn1
InChIInChI=1S/C22H26N6O2/c1-14(18(29)17-4-2-3-9-23-17)27-21(30)16-6-11-28(12-22(16)7-8-22)20-15-5-10-24-19(15)25-13-26-20/h2-5,9-10,13-14,16,18,29H,6-8,11-12H2,1H3,(H,27,30)(H,24,25,26)/t14-,16+,18+/m0/s1
InChIKeyNLGHLOIPBISGGB-YXJHDRRASA-N
MW406.49 g/mol
LogP2.20
Rot. Bonds5

About (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 153308917) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID153308917
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1ccccn1
InChIInChI=1S/C22H26N6O2/c1-14(18(29)17-4-2-3-9-23-17)27-21(30)16-6-11-28(12-22(16)7-8-22)20-15-5-10-24-19(15)25-13-26-20/h2-5,9-10,13-14,16,18,29H,6-8,11-12H2,1H3,(H,27,30)(H,24,25,26)/t14-,16+,18+/m0/s1
InChIKeyNLGHLOIPBISGGB-YXJHDRRASA-N
XLogP2.20
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-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-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 153308917) is (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is C[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1ccccn1.
What is the InChIKey of (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is NLGHLOIPBISGGB-YXJHDRRASA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(18(29)17-4-2-3-9-23-17)27-21(30)16-6-11-28(12-22(16)7-8-22)20-15-5-10-24-19(15)25-13-26-20/h2-5,9-10,13-14,16,18,29H,6-8,11-12H2,1H3,(H,27,30)(H,24,25,26)/t14-,16+,18+/m0/s1.
What are the key properties of (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R,2S)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 153308917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).