(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C28H39FN6O3 — CID 168910871

IUPAC(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCC[C@H]1COc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F
InChIInChI=1S/C28H39FN6O3/c1-34-14-5-6-18(34)16-38-26-21(29)25(35-15-13-31-27(17-35)11-12-27)32-24(33-26)22(30)19-7-4-10-28(23(19)37)9-3-2-8-20(28)36/h18,31H,2-17,30H2,1H3/b22-19-/t18-,28+/m0/s1
InChIKeyTZDLMCWLUACEHG-KBUCUZIQSA-N
MW526.66 g/mol
LogP2.58
Rot. Bonds5

About (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910871) has the molecular formula C28H39FN6O3 and a molecular weight of 526.66 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910871
Molecular FormulaC28H39FN6O3
Molecular Weight526.66 g/mol
Exact Mass526.31
IUPAC Name(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCC[C@H]1COc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F
InChIInChI=1S/C28H39FN6O3/c1-34-14-5-6-18(34)16-38-26-21(29)25(35-15-13-31-27(17-35)11-12-27)32-24(33-26)22(30)19-7-4-10-28(23(19)37)9-3-2-8-20(28)36/h18,31H,2-17,30H2,1H3/b22-19-/t18-,28+/m0/s1
InChIKeyTZDLMCWLUACEHG-KBUCUZIQSA-N
XLogP2.58
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910871) is (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CN1CCC[C@H]1COc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F.
What is the InChIKey of (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is TZDLMCWLUACEHG-KBUCUZIQSA-N. The full InChI is InChI=1S/C28H39FN6O3/c1-34-14-5-6-18(34)16-38-26-21(29)25(35-15-13-31-27(17-35)11-12-27)32-24(33-26)22(30)19-7-4-10-28(23(19)37)9-3-2-8-20(28)36/h18,31H,2-17,30H2,1H3/b22-19-/t18-,28+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 526.66 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).