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

C22H28ClFN4O3 — CID 174070770

IUPAC(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-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)CN1
InChIInChI=1S/C22H28ClFN4O3/c1-12(15-9-13(24)11-26-15)31-18-10-17(23)27-21(28-18)19(25)14-5-4-8-22(20(14)30)7-3-2-6-16(22)29/h10,12-13,15,26H,2-9,11,25H2,1H3/t12-,13+,15-,22+/m0/s1
InChIKeyPXHFTPIZSHOGGG-CLDOJUJZSA-N
MW450.94 g/mol
LogP3.15
Rot. Bonds4

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

(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174070770) has the molecular formula C22H28ClFN4O3 and a molecular weight of 450.94 g/mol. Its IUPAC name is (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-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,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174070770
Molecular FormulaC22H28ClFN4O3
Molecular Weight450.94 g/mol
Exact Mass450.18
IUPAC Name(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-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)CN1
InChIInChI=1S/C22H28ClFN4O3/c1-12(15-9-13(24)11-26-15)31-18-10-17(23)27-21(28-18)19(25)14-5-4-8-22(20(14)30)7-3-2-6-16(22)29/h10,12-13,15,26H,2-9,11,25H2,1H3/t12-,13+,15-,22+/m0/s1
InChIKeyPXHFTPIZSHOGGG-CLDOJUJZSA-N
XLogP3.15
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.15
H-Bond Donors ≤ 52
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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Related Compounds

(4Z,6R)-4-[amino-[4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910541
(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
(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
(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
5-[(1R)-2-amino-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1-methylcyclohex-2-en-1-yl]pentanal
CID 169892021
(6S)-5-amino-4-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892643
(6S)-5-amino-4-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892673
(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
(6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070846
(6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070894
(6R)-4-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5R)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070901
(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071109

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-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,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174070770) is (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-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,4R)-4-fluoropyrrolidin-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,4R)-4-fluoropyrrolidin-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)CN1.
What is the InChIKey of (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is PXHFTPIZSHOGGG-CLDOJUJZSA-N. The full InChI is InChI=1S/C22H28ClFN4O3/c1-12(15-9-13(24)11-26-15)31-18-10-17(23)27-21(28-18)19(25)14-5-4-8-22(20(14)30)7-3-2-6-16(22)29/h10,12-13,15,26H,2-9,11,25H2,1H3/t12-,13+,15-,22+/m0/s1.
What are the key properties of (6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 450.94 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 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,4R)-4-fluoropyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174070770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).