(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine

C23H26N4O2S — CID 67971312

IUPAC(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=NC2(CS1)c1cc(-c3cncnc3)ccc1C[C@H]1CC(C3OCCO3)CC[C@H]12
InChIInChI=1S/C23H26N4O2S/c24-22-27-23(12-30-22)19-4-3-16(21-28-5-6-29-21)8-17(19)7-15-2-1-14(9-20(15)23)18-10-25-13-26-11-18/h1-2,9-11,13,16-17,19,21H,3-8,12H2,(H2,24,27)/t16?,17-,19+,23?/m0/s1
InChIKeyDMYYSVDXCNKOIG-WTWLLKEWSA-N
MW422.55 g/mol
LogP3.36
Rot. Bonds2

About (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine

(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine (PubChem CID 67971312) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine.

Molecular Properties

Compound Name(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine
PubChem CID67971312
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=NC2(CS1)c1cc(-c3cncnc3)ccc1C[C@H]1CC(C3OCCO3)CC[C@H]12
InChIInChI=1S/C23H26N4O2S/c24-22-27-23(12-30-22)19-4-3-16(21-28-5-6-29-21)8-17(19)7-15-2-1-14(9-20(15)23)18-10-25-13-26-11-18/h1-2,9-11,13,16-17,19,21H,3-8,12H2,(H2,24,27)/t16?,17-,19+,23?/m0/s1
InChIKeyDMYYSVDXCNKOIG-WTWLLKEWSA-N
XLogP3.36
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine with MolForge

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Related Compounds

2'-amino-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2-ol
CID 67617895
(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67950041
7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67971598
(4aS,10R)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 163739028
(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971881
(2S,4aS,9S,9aR)-2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67970940
(4aS,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 50903138
7a-(3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 66860868
(4S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
CID 118305812
1'-pyrimidin-5-ylspiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine
CID 143958022
(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol
CID 67971150
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine?
The IUPAC name of (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine (CID 67971312) is (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine.
What is the SMILES notation for (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine?
The canonical SMILES for (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine is NC1=NC2(CS1)c1cc(-c3cncnc3)ccc1C[C@H]1CC(C3OCCO3)CC[C@H]12.
What is the InChIKey of (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine?
The InChIKey is DMYYSVDXCNKOIG-WTWLLKEWSA-N. The full InChI is InChI=1S/C23H26N4O2S/c24-22-27-23(12-30-22)19-4-3-16(21-28-5-6-29-21)8-17(19)7-15-2-1-14(9-20(15)23)18-10-25-13-26-11-18/h1-2,9-11,13,16-17,19,21H,3-8,12H2,(H2,24,27)/t16?,17-,19+,23?/m0/s1.
What are the key properties of (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine?
(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine has a molecular weight of 422.55 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine is sourced from PubChem (CID 67971312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).