(4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C28H41N5O4 — CID 168909660

IUPAC(4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCC[C@H]1COc1cc(OC2CNC(C)(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C28H41N5O4/c1-27(2)15-19(16-30-27)37-23-14-22(36-17-18-8-7-13-33(18)3)31-26(32-23)24(29)20-9-6-12-28(25(20)35)11-5-4-10-21(28)34/h14,18-19,30H,4-13,15-17,29H2,1-3H3/b24-20-/t18-,19?,28+/m0/s1
InChIKeyQTAWRJVXYQQTRI-LJMZEFJFSA-N
MW511.67 g/mol
LogP3.02
Rot. Bonds6

About (4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168909660) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-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-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168909660
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Name(4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCC[C@H]1COc1cc(OC2CNC(C)(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C28H41N5O4/c1-27(2)15-19(16-30-27)37-23-14-22(36-17-18-8-7-13-33(18)3)31-26(32-23)24(29)20-9-6-12-28(25(20)35)11-5-4-10-21(28)34/h14,18-19,30H,4-13,15-17,29H2,1-3H3/b24-20-/t18-,19?,28+/m0/s1
InChIKeyQTAWRJVXYQQTRI-LJMZEFJFSA-N
XLogP3.02
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-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-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168909660) is (4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-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-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-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-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CN1CCC[C@H]1COc1cc(OC2CNC(C)(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is QTAWRJVXYQQTRI-LJMZEFJFSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-27(2)15-19(16-30-27)37-23-14-22(36-17-18-8-7-13-33(18)3)31-26(32-23)24(29)20-9-6-12-28(25(20)35)11-5-4-10-21(28)34/h14,18-19,30H,4-13,15-17,29H2,1-3H3/b24-20-/t18-,19?,28+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 511.67 g/mol, XLogP of 3.02, 6 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-(5,5-dimethylpyrrolidin-3-yl)oxy-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168909660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).