(11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine

C22H25Cl2N5S — CID 139427676

IUPAC(11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
SMILESN[C@@H]1CCCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C22H25Cl2N5S/c23-15-4-3-5-16(19(15)24)30-17-14-27-21(29-13-10-26-20(17)29)28-11-8-22(9-12-28)7-2-1-6-18(22)25/h3-5,10,13-14,18H,1-2,6-9,11-12,25H2/t18-/m1/s1
InChIKeyJRGAOTFBXVIAHA-GOSISDBHSA-N
MW462.45 g/mol
LogP5.68
Rot. Bonds3

About (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine

(11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine (PubChem CID 139427676) has the molecular formula C22H25Cl2N5S and a molecular weight of 462.45 g/mol. Its IUPAC name is (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine.

Molecular Properties

Compound Name(11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
PubChem CID139427676
Molecular FormulaC22H25Cl2N5S
Molecular Weight462.45 g/mol
Exact Mass461.12
IUPAC Name(11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
SMILESN[C@@H]1CCCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C22H25Cl2N5S/c23-15-4-3-5-16(19(15)24)30-17-14-27-21(29-13-10-26-20(17)29)28-11-8-22(9-12-28)7-2-1-6-18(22)25/h3-5,10,13-14,18H,1-2,6-9,11-12,25H2/t18-/m1/s1
InChIKeyJRGAOTFBXVIAHA-GOSISDBHSA-N
XLogP5.68
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
The IUPAC name of (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine (CID 139427676) is (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine.
What is the SMILES notation for (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
The canonical SMILES for (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine is N[C@@H]1CCCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2.
What is the InChIKey of (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
The InChIKey is JRGAOTFBXVIAHA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25Cl2N5S/c23-15-4-3-5-16(19(15)24)30-17-14-27-21(29-13-10-26-20(17)29)28-11-8-22(9-12-28)7-2-1-6-18(22)25/h3-5,10,13-14,18H,1-2,6-9,11-12,25H2/t18-/m1/s1.
What are the key properties of (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine?
(11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine has a molecular weight of 462.45 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-3-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine is sourced from PubChem (CID 139427676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).