(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C19H20Cl2N6OS — CID 139427310

IUPAC(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C19H20Cl2N6OS/c20-15-12(1-4-23-16(15)21)29-13-9-25-18(27-8-5-24-17(13)27)26-6-2-19(3-7-26)11-28-10-14(19)22/h1,4-5,8-9,14H,2-3,6-7,10-11,22H2/t14-/m1/s1
InChIKeyJVQXXFVNXXOYFA-CQSZACIVSA-N
MW451.38 g/mol
LogP3.53
Rot. Bonds3

About (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427310) has the molecular formula C19H20Cl2N6OS and a molecular weight of 451.38 g/mol. Its IUPAC name is (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427310
Molecular FormulaC19H20Cl2N6OS
Molecular Weight451.38 g/mol
Exact Mass450.08
IUPAC Name(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C19H20Cl2N6OS/c20-15-12(1-4-23-16(15)21)29-13-9-25-18(27-8-5-24-17(13)27)26-6-2-19(3-7-26)11-28-10-14(19)22/h1,4-5,8-9,14H,2-3,6-7,10-11,22H2/t14-/m1/s1
InChIKeyJVQXXFVNXXOYFA-CQSZACIVSA-N
XLogP3.53
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427310) is (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is N[C@@H]1COCC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nccn13)CC2.
What is the InChIKey of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is JVQXXFVNXXOYFA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20Cl2N6OS/c20-15-12(1-4-23-16(15)21)29-13-9-25-18(27-8-5-24-17(13)27)26-6-2-19(3-7-26)11-28-10-14(19)22/h1,4-5,8-9,14H,2-3,6-7,10-11,22H2/t14-/m1/s1.
What are the key properties of (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 451.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).