(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C23H33ClN4O3 — CID 168910522

IUPAC(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)COc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C23H33ClN4O3/c1-15(7-6-12-26-2)14-31-19-13-18(24)27-22(28-19)20(25)16-8-5-11-23(21(16)30)10-4-3-9-17(23)29/h13,15,26H,3-12,14,25H2,1-2H3/b20-16-/t15-,23+/m0/s1
InChIKeyYOXZNIPNAOEEAH-QXIYZIDZSA-N
MW449.00 g/mol
LogP3.70
Rot. Bonds8

About (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910522) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910522
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)COc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C23H33ClN4O3/c1-15(7-6-12-26-2)14-31-19-13-18(24)27-22(28-19)20(25)16-8-5-11-23(21(16)30)10-4-3-9-17(23)29/h13,15,26H,3-12,14,25H2,1-2H3/b20-16-/t15-,23+/m0/s1
InChIKeyYOXZNIPNAOEEAH-QXIYZIDZSA-N
XLogP3.70
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910522) is (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CNCCC[C@H](C)COc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is YOXZNIPNAOEEAH-QXIYZIDZSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c1-15(7-6-12-26-2)14-31-19-13-18(24)27-22(28-19)20(25)16-8-5-11-23(21(16)30)10-4-3-9-17(23)29/h13,15,26H,3-12,14,25H2,1-2H3/b20-16-/t15-,23+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 449.00 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).