9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine

C22H29ClN8O2S2 — CID 171782764

IUPAC9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
SMILESCCS(=O)(=O)N1CCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)C(N)C1
InChIInChI=1S/C22H29ClN8O2S2/c1-2-35(32,33)30-11-6-22(17(24)14-30)4-9-29(10-5-22)21-28-13-16(20-27-8-12-31(20)21)34-15-3-7-26-19(25)18(15)23/h3,7-8,12-13,17H,2,4-6,9-11,14,24H2,1H3,(H2,25,26)
InChIKeyOVHITHKTUTZAEY-UHFFFAOYSA-N
MW537.12 g/mol
LogP2.48
Rot. Bonds5

About 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine

9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine (PubChem CID 171782764) has the molecular formula C22H29ClN8O2S2 and a molecular weight of 537.12 g/mol. Its IUPAC name is 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine.

Molecular Properties

Compound Name9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
PubChem CID171782764
Molecular FormulaC22H29ClN8O2S2
Molecular Weight537.12 g/mol
Exact Mass536.15
IUPAC Name9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine
SMILESCCS(=O)(=O)N1CCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)C(N)C1
InChIInChI=1S/C22H29ClN8O2S2/c1-2-35(32,33)30-11-6-22(17(24)14-30)4-9-29(10-5-22)21-28-13-16(20-27-8-12-31(20)21)34-15-3-7-26-19(25)18(15)23/h3,7-8,12-13,17H,2,4-6,9-11,14,24H2,1H3,(H2,25,26)
InChIKeyOVHITHKTUTZAEY-UHFFFAOYSA-N
XLogP2.48
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.12
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine with MolForge

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Related Compounds

(4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
CID 155591726
3-chloro-4-(5-spiro[5,7-dihydrocyclopenta[b]pyrazine-6,4'-piperidine]-1'-ylimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
CID 155129621
3-chloro-4-[5-(3-methyl-8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
CID 139427326
CID 174094860
CID 174094860
3-chloro-4-(5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
CID 146482706
(5S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-4-deuteriospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169008435
3-chloro-4-[5-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylpyridin-2-amine
CID 170184863
1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]azetidin-3-ol
CID 155448000
1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-deuterioimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169008421
3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide
CID 171454612
8-[8-(3-chloropyridazin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 175751480
N-[(5S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 167295008

Frequently Asked Questions

What is the IUPAC name of 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine?
The IUPAC name of 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine (CID 171782764) is 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine.
What is the SMILES notation for 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine?
The canonical SMILES for 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine is CCS(=O)(=O)N1CCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)C(N)C1.
What is the InChIKey of 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine?
The InChIKey is OVHITHKTUTZAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O2S2/c1-2-35(32,33)30-11-6-22(17(24)14-30)4-9-29(10-5-22)21-28-13-16(20-27-8-12-31(20)21)34-15-3-7-26-19(25)18(15)23/h3,7-8,12-13,17H,2,4-6,9-11,14,24H2,1H3,(H2,25,26).
What are the key properties of 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine?
9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine has a molecular weight of 537.12 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-5-amine is sourced from PubChem (CID 171782764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).