(3S,4S)-8-[8-(4-chloro-1H-indazol-6-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane

C23H30ClN7OS2 — CID 158868905

IUPAC(3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-c1cc(Cl)c2cn[nH]c2c1.S.S
InChIInChI=1S/C23H26ClN7O.2H2S/c1-13-19(15-9-17(24)16-11-27-29-18(16)10-15)21-26-5-8-31(21)22(28-13)30-6-3-23(4-7-30)12-32-14(2)20(23)25;;/h5,8-11,14,20H,3-4,6-7,12,25H2,1-2H3,(H,27,29);2*1H2/t14-,20+;;/m0../s1
InChIKeyJBPCCVYVHXELQR-AAKYCSGMSA-N
MW520.13 g/mol
LogP3.79
Rot. Bonds2

About (3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane (PubChem CID 158868905) has the molecular formula C23H30ClN7OS2 and a molecular weight of 520.13 g/mol. Its IUPAC name is (3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
PubChem CID158868905
Molecular FormulaC23H30ClN7OS2
Molecular Weight520.13 g/mol
Exact Mass519.16
IUPAC Name(3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-c1cc(Cl)c2cn[nH]c2c1.S.S
InChIInChI=1S/C23H26ClN7O.2H2S/c1-13-19(15-9-17(24)16-11-27-29-18(16)10-15)21-26-5-8-31(21)22(28-13)30-6-3-23(4-7-30)12-32-14(2)20(23)25;;/h5,8-11,14,20H,3-4,6-7,12,25H2,1-2H3,(H,27,29);2*1H2/t14-,20+;;/m0../s1
InChIKeyJBPCCVYVHXELQR-AAKYCSGMSA-N
XLogP3.79
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.13
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane (CID 158868905) is (3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-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-c1cc(Cl)c2cn[nH]c2c1.S.S.
What is the InChIKey of (3S,4S)-8-[8-(4-chloro-1H-indazol-6-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane?
The InChIKey is JBPCCVYVHXELQR-AAKYCSGMSA-N. The full InChI is InChI=1S/C23H26ClN7O.2H2S/c1-13-19(15-9-17(24)16-11-27-29-18(16)10-15)21-26-5-8-31(21)22(28-13)30-6-3-23(4-7-30)12-32-14(2)20(23)25;;/h5,8-11,14,20H,3-4,6-7,12,25H2,1-2H3,(H,27,29);2*1H2/t14-,20+;;/m0../s1.
What are the key properties of (3S,4S)-8-[8-(4-chloro-1H-indazol-6-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-(4-chloro-1H-indazol-6-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 520.13 g/mol, XLogP of 3.79, 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-(4-chloro-1H-indazol-6-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 158868905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).