(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

C23H26N4O2S — CID 67970940

IUPAC(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
SMILESNC1=N[C@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CC[C@H](OCC3CC3)C[C@@H]12
InChIInChI=1S/C23H26N4O2S/c24-22-27-23(12-30-22)18-7-15(16-9-25-13-26-10-16)3-5-20(18)29-21-6-4-17(8-19(21)23)28-11-14-1-2-14/h3,5,7,9-10,13-14,17,19,21H,1-2,4,6,8,11-12H2,(H2,24,27)/t17-,19-,21-,23+/m0/s1
InChIKeyWZZXBZGFTZFVRE-RAKJYXHLSA-N
MW422.55 g/mol
LogP3.76
Rot. Bonds4

About (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

(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 (PubChem CID 67970940) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67970940
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(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
SMILESNC1=N[C@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CC[C@H](OCC3CC3)C[C@@H]12
InChIInChI=1S/C23H26N4O2S/c24-22-27-23(12-30-22)18-7-15(16-9-25-13-26-10-16)3-5-20(18)29-21-6-4-17(8-19(21)23)28-11-14-1-2-14/h3,5,7,9-10,13-14,17,19,21H,1-2,4,6,8,11-12H2,(H2,24,27)/t17-,19-,21-,23+/m0/s1
InChIKeyWZZXBZGFTZFVRE-RAKJYXHLSA-N
XLogP3.76
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436585
(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
(4aS,9aR)-7-(5-chloro-3-pyridinyl)-2-(cyclopropylmethoxy)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67970870
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950065
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
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,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
(4aS,9S,9aR)-2'-amino-7-bromo-2-(5-chloro-3-pyridinyl)spiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-thiazole]-2-ol
CID 67971161

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CC[C@H](OCC3CC3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is WZZXBZGFTZFVRE-RAKJYXHLSA-N. The full InChI is InChI=1S/C23H26N4O2S/c24-22-27-23(12-30-22)18-7-15(16-9-25-13-26-10-16)3-5-20(18)29-21-6-4-17(8-19(21)23)28-11-14-1-2-14/h3,5,7,9-10,13-14,17,19,21H,1-2,4,6,8,11-12H2,(H2,24,27)/t17-,19-,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.55 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67970940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).