(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

C18H18N4O2S — CID 163739028

IUPAC(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
SMILESNC1=N[C@@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOCC12
InChIInChI=1S/C18H18N4O2S/c19-17-22-18(9-25-17)13-5-11(12-6-20-10-21-7-12)1-2-15(13)24-16-3-4-23-8-14(16)18/h1-2,5-7,10,14,16H,3-4,8-9H2,(H2,19,22)/t14?,16-,18-/m0/s1
InChIKeyLGDQSTTYOYEGKN-CMTKHDEESA-N
MW354.44 g/mol
LogP2.20
Rot. Bonds1

About (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

(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 (PubChem CID 163739028) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163739028
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(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
SMILESNC1=N[C@@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOCC12
InChIInChI=1S/C18H18N4O2S/c19-17-22-18(9-25-17)13-5-11(12-6-20-10-21-7-12)1-2-15(13)24-16-3-4-23-8-14(16)18/h1-2,5-7,10,14,16H,3-4,8-9H2,(H2,19,22)/t14?,16-,18-/m0/s1
InChIKeyLGDQSTTYOYEGKN-CMTKHDEESA-N
XLogP2.20
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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,10S,10aS)-8-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67971208
(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
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,5R,10aR)-7-(5-chloro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950241
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
(10R,10aS)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950221
(4aS,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 50903138
3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
CID 67950168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOCC12.
What is the InChIKey of (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?
The InChIKey is LGDQSTTYOYEGKN-CMTKHDEESA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-17-22-18(9-25-17)13-5-11(12-6-20-10-21-7-12)1-2-15(13)24-16-3-4-23-8-14(16)18/h1-2,5-7,10,14,16H,3-4,8-9H2,(H2,19,22)/t14?,16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.44 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163739028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).