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

C22H28ClFN4O3 — CID 168910840

IUPAC(4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1C[C@@H](F)C[C@H]1COc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C22H28ClFN4O3/c1-28-11-13(24)9-14(28)12-31-18-10-17(23)26-21(27-18)19(25)15-5-4-8-22(20(15)30)7-3-2-6-16(22)29/h10,13-14H,2-9,11-12,25H2,1H3/b19-15-/t13-,14-,22+/m0/s1
InChIKeyBPLVPHLIZQYHRA-QGPPHILWSA-N
MW450.94 g/mol
LogP3.10
Rot. Bonds4

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

(4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910840) has the molecular formula C22H28ClFN4O3 and a molecular weight of 450.94 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-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-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910840
Molecular FormulaC22H28ClFN4O3
Molecular Weight450.94 g/mol
Exact Mass450.18
IUPAC Name(4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1C[C@@H](F)C[C@H]1COc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C22H28ClFN4O3/c1-28-11-13(24)9-14(28)12-31-18-10-17(23)26-21(27-18)19(25)15-5-4-8-22(20(15)30)7-3-2-6-16(22)29/h10,13-14H,2-9,11-12,25H2,1H3/b19-15-/t13-,14-,22+/m0/s1
InChIKeyBPLVPHLIZQYHRA-QGPPHILWSA-N
XLogP3.10
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.10
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-chloro-6-[[(2S,4S)-4-fluoro-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-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910840) is (4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-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-chloro-6-[[(2S,4S)-4-fluoro-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-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CN1C[C@@H](F)C[C@H]1COc1cc(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,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is BPLVPHLIZQYHRA-QGPPHILWSA-N. The full InChI is InChI=1S/C22H28ClFN4O3/c1-28-11-13(24)9-14(28)12-31-18-10-17(23)26-21(27-18)19(25)15-5-4-8-22(20(15)30)7-3-2-6-16(22)29/h10,13-14H,2-9,11-12,25H2,1H3/b19-15-/t13-,14-,22+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 450.94 g/mol, XLogP of 3.10, 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-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).