[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol

C20H26ClN7O2 — CID 153359800

IUPAC[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
SMILES[H]/N=C(\c1ccnc(NC)c1Cl)c1nc(CO)c(N2CCC3(CCOC3)CC2)nc1N
InChIInChI=1S/C20H26ClN7O2/c1-24-18-14(21)12(2-6-25-18)15(22)16-17(23)27-19(13(10-29)26-16)28-7-3-20(4-8-28)5-9-30-11-20/h2,6,22,29H,3-5,7-11H2,1H3,(H2,23,27)(H,24,25)/b22-15+
InChIKeyGTKKHHKBLJQCJB-PXLXIMEGSA-N
MW431.93 g/mol
LogP2.06
Rot. Bonds5

About [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol

[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol (PubChem CID 153359800) has the molecular formula C20H26ClN7O2 and a molecular weight of 431.93 g/mol. Its IUPAC name is [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
PubChem CID153359800
Molecular FormulaC20H26ClN7O2
Molecular Weight431.93 g/mol
Exact Mass431.18
IUPAC Name[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
SMILES[H]/N=C(\c1ccnc(NC)c1Cl)c1nc(CO)c(N2CCC3(CCOC3)CC2)nc1N
InChIInChI=1S/C20H26ClN7O2/c1-24-18-14(21)12(2-6-25-18)15(22)16-17(23)27-19(13(10-29)26-16)28-7-3-20(4-8-28)5-9-30-11-20/h2,6,22,29H,3-5,7-11H2,1H3,(H2,23,27)(H,24,25)/b22-15+
InChIKeyGTKKHHKBLJQCJB-PXLXIMEGSA-N
XLogP2.06
TPSA133.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
The IUPAC name of [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol (CID 153359800) is [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol.
What is the SMILES notation for [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
The canonical SMILES for [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol is [H]/N=C(\c1ccnc(NC)c1Cl)c1nc(CO)c(N2CCC3(CCOC3)CC2)nc1N.
What is the InChIKey of [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
The InChIKey is GTKKHHKBLJQCJB-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H26ClN7O2/c1-24-18-14(21)12(2-6-25-18)15(22)16-17(23)27-19(13(10-29)26-16)28-7-3-20(4-8-28)5-9-30-11-20/h2,6,22,29H,3-5,7-11H2,1H3,(H2,23,27)(H,24,25)/b22-15+.
What are the key properties of [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol has a molecular weight of 431.93 g/mol, XLogP of 2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol is sourced from PubChem (CID 153359800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).