(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine

C31H27Cl5F2N12S2 — CID 159934979

IUPAC(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
SMILESNc1cc(Sc2cnc(Cl)n3ccnc23)c(Cl)c(Cl)n1.Nc1cc(Sc2cnc(N3CCC4(CC3)CC(F)(F)C[C@H]4N)n3ccnc23)c(Cl)c(Cl)n1
InChIInChI=1S/C20H21Cl2F2N7S.C11H6Cl3N5S/c21-15-11(7-14(26)29-16(15)22)32-12-9-28-18(31-6-3-27-17(12)31)30-4-1-19(2-5-30)10-20(23,24)8-13(19)25;12-8-5(3-7(15)18-9(8)13)20-6-4-17-11(14)19-2-1-16-10(6)19/h3,6-7,9,13H,1-2,4-5,8,10,25H2,(H2,26,29);1-4H,(H2,15,18)/t13-;/m1./s1
InChIKeyOACZCSDKPRLPKZ-BTQNPOSSSA-N
MW847.04 g/mol
LogP8.33
Rot. Bonds5

About (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine

(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine (PubChem CID 159934979) has the molecular formula C31H27Cl5F2N12S2 and a molecular weight of 847.04 g/mol. Its IUPAC name is (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine.

Molecular Properties

Compound Name(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
PubChem CID159934979
Molecular FormulaC31H27Cl5F2N12S2
Molecular Weight847.04 g/mol
Exact Mass844.03
IUPAC Name(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine
SMILESNc1cc(Sc2cnc(Cl)n3ccnc23)c(Cl)c(Cl)n1.Nc1cc(Sc2cnc(N3CCC4(CC3)CC(F)(F)C[C@H]4N)n3ccnc23)c(Cl)c(Cl)n1
InChIInChI=1S/C20H21Cl2F2N7S.C11H6Cl3N5S/c21-15-11(7-14(26)29-16(15)22)32-12-9-28-18(31-6-3-27-17(12)31)30-4-1-19(2-5-30)10-20(23,24)8-13(19)25;12-8-5(3-7(15)18-9(8)13)20-6-4-17-11(14)19-2-1-16-10(6)19/h3,6-7,9,13H,1-2,4-5,8,10,25H2,(H2,26,29);1-4H,(H2,15,18)/t13-;/m1./s1
InChIKeyOACZCSDKPRLPKZ-BTQNPOSSSA-N
XLogP8.33
TPSA167.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine with MolForge

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Related Compounds

(4R)-8-[8-[2-(trifluoromethyl)pyridin-3-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427654
(4R)-8-[8-[3-(trifluoromethyl)pyridin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427701
(R)-8-(8-((3-chloro-2-fluoropyridin-4-yl)thio)imidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427716
US11179397, Example 53
CID 146466864
US11179397, Example 51
CID 146466920
US11179397, Example 17
CID 146466996
(4R)-8-[8-(6-amino-2,3-dichloropyridin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
CID 153334931
(4R)-8-[8-(6-amino-3-chloro-2-methylpyridin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
CID 153334932
US11179397, Example 50
CID 146466998
(1R)-8-(8-((2-amino-3-chloropyridin-4-yl)thio)imidazo[1,2-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-1-amine
CID 139427324
US11179397, Example 45
CID 139427331
(R)-8-(8-((3-chloro-2-(dimethylamino)pyridin-4-yl)thio)imidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427498

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine?
The IUPAC name of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine (CID 159934979) is (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine.
What is the SMILES notation for (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine?
The canonical SMILES for (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine is Nc1cc(Sc2cnc(Cl)n3ccnc23)c(Cl)c(Cl)n1.Nc1cc(Sc2cnc(N3CCC4(CC3)CC(F)(F)C[C@H]4N)n3ccnc23)c(Cl)c(Cl)n1.
What is the InChIKey of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine?
The InChIKey is OACZCSDKPRLPKZ-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H21Cl2F2N7S.C11H6Cl3N5S/c21-15-11(7-14(26)29-16(15)22)32-12-9-28-18(31-6-3-27-17(12)31)30-4-1-19(2-5-30)10-20(23,24)8-13(19)25;12-8-5(3-7(15)18-9(8)13)20-6-4-17-11(14)19-2-1-16-10(6)19/h3,6-7,9,13H,1-2,4-5,8,10,25H2,(H2,26,29);1-4H,(H2,15,18)/t13-;/m1./s1.
What are the key properties of (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine?
(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine has a molecular weight of 847.04 g/mol, XLogP of 8.33, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;5,6-dichloro-4-(5-chloroimidazo[1,2-c]pyrimidin-8-yl)sulfanylpyridin-2-amine is sourced from PubChem (CID 159934979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).