(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C28H38F2N6O3 — CID 168911042

IUPAC(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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]1COc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F
InChIInChI=1S/C28H38F2N6O3/c1-35-14-17(29)13-18(35)15-39-26-21(30)25(36-12-11-32-27(16-36)9-10-27)33-24(34-26)22(31)19-5-4-8-28(23(19)38)7-3-2-6-20(28)37/h17-18,32H,2-16,31H2,1H3/b22-19-/t17-,18+,28-/m1/s1
InChIKeyOVYRMWOVOPUJJN-GBWVTPQCSA-N
MW544.65 g/mol
LogP2.53
Rot. Bonds5

About (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168911042) has the molecular formula C28H38F2N6O3 and a molecular weight of 544.65 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168911042
Molecular FormulaC28H38F2N6O3
Molecular Weight544.65 g/mol
Exact Mass544.30
IUPAC Name(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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]1COc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F
InChIInChI=1S/C28H38F2N6O3/c1-35-14-17(29)13-18(35)15-39-26-21(30)25(36-12-11-32-27(16-36)9-10-27)33-24(34-26)22(31)19-5-4-8-28(23(19)38)7-3-2-6-20(28)37/h17-18,32H,2-16,31H2,1H3/b22-19-/t17-,18+,28-/m1/s1
InChIKeyOVYRMWOVOPUJJN-GBWVTPQCSA-N
XLogP2.53
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 52.53
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-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]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 (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168911042) is (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-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]1COc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc(N2CCNC3(CC3)C2)c1F.
What is the InChIKey of (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is OVYRMWOVOPUJJN-GBWVTPQCSA-N. The full InChI is InChI=1S/C28H38F2N6O3/c1-35-14-17(29)13-18(35)15-39-26-21(30)25(36-12-11-32-27(16-36)9-10-27)33-24(34-26)22(31)19-5-4-8-28(23(19)38)7-3-2-6-20(28)37/h17-18,32H,2-16,31H2,1H3/b22-19-/t17-,18+,28-/m1/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 544.65 g/mol, XLogP of 2.53, 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-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168911042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).