N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C25H31Cl2N5OS2 — CID 155408810

IUPACN-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C25H31Cl2N5OS2/c1-24(2,3)35(33)30-20-8-5-9-25(20)10-13-31(14-11-25)23-29-16-19(22-28-12-15-32(22)23)34-18-7-4-6-17(26)21(18)27/h4,6-7,12,15-16,20,30H,5,8-11,13-14H2,1-3H3/t20-,35?/m1/s1
InChIKeyWOGSQSXCCMRPSY-NKMPOUKQSA-N
MW552.60 g/mol
LogP6.38
Rot. Bonds5

About N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 155408810) has the molecular formula C25H31Cl2N5OS2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID155408810
Molecular FormulaC25H31Cl2N5OS2
Molecular Weight552.60 g/mol
Exact Mass551.13
IUPAC NameN-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2
InChIInChI=1S/C25H31Cl2N5OS2/c1-24(2,3)35(33)30-20-8-5-9-25(20)10-13-31(14-11-25)23-29-16-19(22-28-12-15-32(22)23)34-18-7-4-6-17(26)21(18)27/h4,6-7,12,15-16,20,30H,5,8-11,13-14H2,1-3H3/t20-,35?/m1/s1
InChIKeyWOGSQSXCCMRPSY-NKMPOUKQSA-N
XLogP6.38
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 155408810) is N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2.
What is the InChIKey of N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is WOGSQSXCCMRPSY-NKMPOUKQSA-N. The full InChI is InChI=1S/C25H31Cl2N5OS2/c1-24(2,3)35(33)30-20-8-5-9-25(20)10-13-31(14-11-25)23-29-16-19(22-28-12-15-32(22)23)34-18-7-4-6-17(26)21(18)27/h4,6-7,12,15-16,20,30H,5,8-11,13-14H2,1-3H3/t20-,35?/m1/s1.
What are the key properties of N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 552.60 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155408810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).