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

C23H31FN4O3 — CID 168910624

IUPAC(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCc1cc(OC[C@@H]2C[C@H](F)CN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C23H31FN4O3/c1-14-10-19(31-13-16-11-15(24)12-28(16)2)27-22(26-14)20(25)17-6-5-9-23(21(17)30)8-4-3-7-18(23)29/h10,15-16H,3-9,11-13,25H2,1-2H3/b20-17-/t15-,16-,23+/m0/s1
InChIKeyHVWZZRIDWBYYPK-GERIPMOMSA-N
MW430.52 g/mol
LogP2.76
Rot. Bonds4

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

(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910624) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910624
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCc1cc(OC[C@@H]2C[C@H](F)CN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C23H31FN4O3/c1-14-10-19(31-13-16-11-15(24)12-28(16)2)27-22(26-14)20(25)17-6-5-9-23(21(17)30)8-4-3-7-18(23)29/h10,15-16H,3-9,11-13,25H2,1-2H3/b20-17-/t15-,16-,23+/m0/s1
InChIKeyHVWZZRIDWBYYPK-GERIPMOMSA-N
XLogP2.76
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910624) is (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is Cc1cc(OC[C@@H]2C[C@H](F)CN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is HVWZZRIDWBYYPK-GERIPMOMSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-14-10-19(31-13-16-11-15(24)12-28(16)2)27-22(26-14)20(25)17-6-5-9-23(21(17)30)8-4-3-7-18(23)29/h10,15-16H,3-9,11-13,25H2,1-2H3/b20-17-/t15-,16-,23+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 430.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).