(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane

C23H31N7OS2 — CID 160868079

IUPAC(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1-c1cccc2cn[nH]c12.S.S
InChIInChI=1S/C23H27N7O.2H2S/c1-14-18(17-5-3-4-16-12-26-28-19(16)17)21-25-8-11-30(21)22(27-14)29-9-6-23(7-10-29)13-31-15(2)20(23)24;;/h3-5,8,11-12,15,20H,6-7,9-10,13,24H2,1-2H3,(H,26,28);2*1H2/t15-,20+;;/m0../s1
InChIKeySLJXSZODUYMRDB-VRFXWXFCSA-N
MW485.68 g/mol
LogP3.14
Rot. Bonds2

About (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane

(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane (PubChem CID 160868079) has the molecular formula C23H31N7OS2 and a molecular weight of 485.68 g/mol. Its IUPAC name is (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane.

Molecular Properties

Compound Name(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
PubChem CID160868079
Molecular FormulaC23H31N7OS2
Molecular Weight485.68 g/mol
Exact Mass485.20
IUPAC Name(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1-c1cccc2cn[nH]c12.S.S
InChIInChI=1S/C23H27N7O.2H2S/c1-14-18(17-5-3-4-16-12-26-28-19(16)17)21-25-8-11-30(21)22(27-14)29-9-6-23(7-10-29)13-31-15(2)20(23)24;;/h3-5,8,11-12,15,20H,6-7,9-10,13,24H2,1-2H3,(H,26,28);2*1H2/t15-,20+;;/m0../s1
InChIKeySLJXSZODUYMRDB-VRFXWXFCSA-N
XLogP3.14
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?
The IUPAC name of (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane (CID 160868079) is (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane.
What is the SMILES notation for (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?
The canonical SMILES for (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2ccnc2c1-c1cccc2cn[nH]c12.S.S.
What is the InChIKey of (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?
The InChIKey is SLJXSZODUYMRDB-VRFXWXFCSA-N. The full InChI is InChI=1S/C23H27N7O.2H2S/c1-14-18(17-5-3-4-16-12-26-28-19(16)17)21-25-8-11-30(21)22(27-14)29-9-6-23(7-10-29)13-31-15(2)20(23)24;;/h3-5,8,11-12,15,20H,6-7,9-10,13,24H2,1-2H3,(H,26,28);2*1H2/t15-,20+;;/m0../s1.
What are the key properties of (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?
(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane has a molecular weight of 485.68 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane is sourced from PubChem (CID 160868079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).