6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine

C20H22ClN7S — CID 139427799

IUPAC6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
SMILES[H]/N=C1\CCCC12CCN(c1ncc(Sc3ccc(N)nc3Cl)c3nccn13)CC2
InChIInChI=1S/C20H22ClN7S/c21-17-13(3-4-16(23)26-17)29-14-12-25-19(28-11-8-24-18(14)28)27-9-6-20(7-10-27)5-1-2-15(20)22/h3-4,8,11-12,22H,1-2,5-7,9-10H2,(H2,23,26)/b22-15+
InChIKeyAZBIDHRMMSGDIJ-PXLXIMEGSA-N
MW427.97 g/mol
LogP4.30
Rot. Bonds3

About 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine

6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine (PubChem CID 139427799) has the molecular formula C20H22ClN7S and a molecular weight of 427.97 g/mol. Its IUPAC name is 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
PubChem CID139427799
Molecular FormulaC20H22ClN7S
Molecular Weight427.97 g/mol
Exact Mass427.13
IUPAC Name6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
SMILES[H]/N=C1\CCCC12CCN(c1ncc(Sc3ccc(N)nc3Cl)c3nccn13)CC2
InChIInChI=1S/C20H22ClN7S/c21-17-13(3-4-16(23)26-17)29-14-12-25-19(28-11-8-24-18(14)28)27-9-6-20(7-10-27)5-1-2-15(20)22/h3-4,8,11-12,22H,1-2,5-7,9-10H2,(H2,23,26)/b22-15+
InChIKeyAZBIDHRMMSGDIJ-PXLXIMEGSA-N
XLogP4.30
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine?
The IUPAC name of 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine (CID 139427799) is 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine is [H]/N=C1\CCCC12CCN(c1ncc(Sc3ccc(N)nc3Cl)c3nccn13)CC2.
What is the InChIKey of 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine?
The InChIKey is AZBIDHRMMSGDIJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H22ClN7S/c21-17-13(3-4-16(23)26-17)29-14-12-25-19(28-11-8-24-18(14)28)27-9-6-20(7-10-27)5-1-2-15(20)22/h3-4,8,11-12,22H,1-2,5-7,9-10H2,(H2,23,26)/b22-15+.
What are the key properties of 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine?
6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine has a molecular weight of 427.97 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[5-(4-imino-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 139427799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).