(3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H28N6O2S — CID 146466869

IUPAC(3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc2c1
InChIInChI=1S/C25H28N6O2S/c1-16-22(26)25(15-33-16)6-10-30(11-7-25)24-29-14-21(23-28-9-12-31(23)24)34-20-5-8-27-19-13-17(32-2)3-4-18(19)20/h3-5,8-9,12-14,16,22H,6-7,10-11,15,26H2,1-2H3/t16-,22+/m0/s1
InChIKeyBJDXWEGYEFNEJN-KSFYIVLOSA-N
MW476.61 g/mol
LogP3.77
Rot. Bonds4

About (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146466869) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146466869
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name(3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc2c1
InChIInChI=1S/C25H28N6O2S/c1-16-22(26)25(15-33-16)6-10-30(11-7-25)24-29-14-21(23-28-9-12-31(23)24)34-20-5-8-27-19-13-17(32-2)3-4-18(19)20/h3-5,8-9,12-14,16,22H,6-7,10-11,15,26H2,1-2H3/t16-,22+/m0/s1
InChIKeyBJDXWEGYEFNEJN-KSFYIVLOSA-N
XLogP3.77
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146466869) is (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is COc1ccc2c(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n4ccnc34)ccnc2c1.
What is the InChIKey of (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is BJDXWEGYEFNEJN-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-22(26)25(15-33-16)6-10-30(11-7-25)24-29-14-21(23-28-9-12-31(23)24)34-20-5-8-27-19-13-17(32-2)3-4-18(19)20/h3-5,8-9,12-14,16,22H,6-7,10-11,15,26H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 476.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-(7-methoxyquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146466869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).