(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C26H33N5O4S — CID 168910775

About (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910775) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

• Compound Name: (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
• PubChem CID: 168910775
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
• SMILES: C[C@H](Oc1cc(-n2ccsc2=O)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C
• InChI: InChI=1S/C26H33N5O4S/c1-16(18-8-6-12-30(18)2)35-21-15-20(31-13-14-36-25(31)34)28-24(29-21)22(27)17-7-5-11-26(23(17)33)10-4-3-9-19(26)32/h13-16,18H,3-12,27H2,1-2H3/b22-17-/t16-,18?,26+/m0/s1
• InChIKey: JTOPZVVXHDYAHD-VGKRJBBYSA-N
• XLogP: 3.10
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910775) is (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The canonical SMILES for (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H](Oc1cc(-n2ccsc2=O)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C.

What is the InChIKey of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The InChIKey is JTOPZVVXHDYAHD-VGKRJBBYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-16(18-8-6-12-30(18)2)35-21-15-20(31-13-14-36-25(31)34)28-24(29-21)22(27)17-7-5-11-26(23(17)33)10-4-3-9-19(26)32/h13-16,18H,3-12,27H2,1-2H3/b22-17-/t16-,18?,26+/m0/s1.

What are the key properties of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 511.65 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).