(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

C29H41FN6O3 — CID 174070846

IUPAC(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
SMILESC[C@H](Oc1cc(N2CCN(C)C3(CC3)C2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C29H41FN6O3/c1-18(21-14-19(30)16-32-21)39-24-15-23(36-13-12-35(2)28(17-36)10-11-28)33-27(34-24)25(31)20-6-5-9-29(26(20)38)8-4-3-7-22(29)37/h15,18-19,21,32H,3-14,16-17,31H2,1-2H3/t18-,19+,21-,29+/m0/s1
InChIKeyYXYQUIMRYMEDEQ-VOVHFRMASA-N
MW540.68 g/mol
LogP2.78
Rot. Bonds5

About (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

(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 (PubChem CID 174070846) has the molecular formula C29H41FN6O3 and a molecular weight of 540.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174070846
Molecular FormulaC29H41FN6O3
Molecular Weight540.68 g/mol
Exact Mass540.32
IUPAC Name(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
SMILESC[C@H](Oc1cc(N2CCN(C)C3(CC3)C2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C29H41FN6O3/c1-18(21-14-19(30)16-32-21)39-24-15-23(36-13-12-35(2)28(17-36)10-11-28)33-27(34-24)25(31)20-6-5-9-29(26(20)38)8-4-3-7-22(29)37/h15,18-19,21,32H,3-14,16-17,31H2,1-2H3/t18-,19+,21-,29+/m0/s1
InChIKeyYXYQUIMRYMEDEQ-VOVHFRMASA-N
XLogP2.78
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.78
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1cc(N2CCN(C)C3(CC3)C2)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-[(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?
The InChIKey is YXYQUIMRYMEDEQ-VOVHFRMASA-N. The full InChI is InChI=1S/C29H41FN6O3/c1-18(21-14-19(30)16-32-21)39-24-15-23(36-13-12-35(2)28(17-36)10-11-28)33-27(34-24)25(31)20-6-5-9-29(26(20)38)8-4-3-7-22(29)37/h15,18-19,21,32H,3-14,16-17,31H2,1-2H3/t18-,19+,21-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.68 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174070846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).