(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

C28H39FN6O3 — CID 168910541

IUPAC(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
SMILESCN1CCN(c2cc(OC[C@@H]3C[C@@H](F)CN3)nc(/C(N)=C3\CCC[C@@]4(CCCCC4=O)C3=O)n2)CC12CC2
InChIInChI=1S/C28H39FN6O3/c1-34-11-12-35(17-27(34)9-10-27)22-14-23(38-16-19-13-18(29)15-31-19)33-26(32-22)24(30)20-5-4-8-28(25(20)37)7-3-2-6-21(28)36/h14,18-19,31H,2-13,15-17,30H2,1H3/b24-20-/t18-,19+,28-/m1/s1
InChIKeyUTCZBKTWTJPBOX-PDTCDWDHSA-N
MW526.66 g/mol
LogP2.39
Rot. Bonds5

About (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

(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 (PubChem CID 168910541) has the molecular formula C28H39FN6O3 and a molecular weight of 526.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168910541
Molecular FormulaC28H39FN6O3
Molecular Weight526.66 g/mol
Exact Mass526.31
IUPAC Name(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
SMILESCN1CCN(c2cc(OC[C@@H]3C[C@@H](F)CN3)nc(/C(N)=C3\CCC[C@@]4(CCCCC4=O)C3=O)n2)CC12CC2
InChIInChI=1S/C28H39FN6O3/c1-34-11-12-35(17-27(34)9-10-27)22-14-23(38-16-19-13-18(29)15-31-19)33-26(32-22)24(30)20-5-4-8-28(25(20)37)7-3-2-6-21(28)36/h14,18-19,31H,2-13,15-17,30H2,1H3/b24-20-/t18-,19+,28-/m1/s1
InChIKeyUTCZBKTWTJPBOX-PDTCDWDHSA-N
XLogP2.39
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.39
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2cc(OC[C@@H]3C[C@@H](F)CN3)nc(/C(N)=C3\CCC[C@@]4(CCCCC4=O)C3=O)n2)CC12CC2.
What is the InChIKey of (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?
The InChIKey is UTCZBKTWTJPBOX-PDTCDWDHSA-N. The full InChI is InChI=1S/C28H39FN6O3/c1-34-11-12-35(17-27(34)9-10-27)22-14-23(38-16-19-13-18(29)15-31-19)33-26(32-22)24(30)20-5-4-8-28(25(20)37)7-3-2-6-21(28)36/h14,18-19,31H,2-13,15-17,30H2,1H3/b24-20-/t18-,19+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.66 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168910541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).