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

C23H30ClFN4O3 — CID 174070732

IUPAC(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1cc(Cl)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C23H30ClFN4O3/c1-13(16-10-14(25)12-29(16)2)32-19-11-18(24)27-22(28-19)20(26)15-6-5-9-23(21(15)31)8-4-3-7-17(23)30/h11,13-14,16H,3-10,12,26H2,1-2H3/t13-,14-,16-,23+/m0/s1
InChIKeyQKXFPOFBMRRKLG-OVZGXMNKSA-N
MW464.97 g/mol
LogP3.49
Rot. Bonds4

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

(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174070732) has the molecular formula C23H30ClFN4O3 and a molecular weight of 464.97 g/mol. Its IUPAC name is (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174070732
Molecular FormulaC23H30ClFN4O3
Molecular Weight464.97 g/mol
Exact Mass464.20
IUPAC Name(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1cc(Cl)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C23H30ClFN4O3/c1-13(16-10-14(25)12-29(16)2)32-19-11-18(24)27-22(28-19)20(26)15-6-5-9-23(21(15)31)8-4-3-7-17(23)30/h11,13-14,16H,3-10,12,26H2,1-2H3/t13-,14-,16-,23+/m0/s1
InChIKeyQKXFPOFBMRRKLG-OVZGXMNKSA-N
XLogP3.49
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.49
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 (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174070732) is (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H](Oc1cc(Cl)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is QKXFPOFBMRRKLG-OVZGXMNKSA-N. The full InChI is InChI=1S/C23H30ClFN4O3/c1-13(16-10-14(25)12-29(16)2)32-19-11-18(24)27-22(28-19)20(26)15-6-5-9-23(21(15)31)8-4-3-7-17(23)30/h11,13-14,16H,3-10,12,26H2,1-2H3/t13-,14-,16-,23+/m0/s1.
What are the key properties of (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 464.97 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174070732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).