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

C25H34N6O3 — CID 168910842

IUPAC(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C25H34N6O3/c1-31-13-5-6-16(31)15-34-21-14-19(18(27)9-12-26)29-24(30-21)22(28)17-7-4-11-25(23(17)33)10-3-2-8-20(25)32/h9,12,14,16,26H,2-8,10-11,13,15,27-28H2,1H3/b18-9-,22-17-,26-12+/t16-,25+/m0/s1
InChIKeyZFAUZRHLNBKNFF-RAFHXTIESA-N
MW466.59 g/mol
LogP2.45
Rot. Bonds6

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

(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910842) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-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-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910842
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C25H34N6O3/c1-31-13-5-6-16(31)15-34-21-14-19(18(27)9-12-26)29-24(30-21)22(28)17-7-4-11-25(23(17)33)10-3-2-8-20(25)32/h9,12,14,16,26H,2-8,10-11,13,15,27-28H2,1H3/b18-9-,22-17-,26-12+/t16-,25+/m0/s1
InChIKeyZFAUZRHLNBKNFF-RAFHXTIESA-N
XLogP2.45
TPSA148.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(Z)-1-amino-3-iminoprop-1-enyl]-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-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910842) is (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-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-[(Z)-1-amino-3-iminoprop-1-enyl]-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-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is [H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is ZFAUZRHLNBKNFF-RAFHXTIESA-N. The full InChI is InChI=1S/C25H34N6O3/c1-31-13-5-6-16(31)15-34-21-14-19(18(27)9-12-26)29-24(30-21)22(28)17-7-4-11-25(23(17)33)10-3-2-8-20(25)32/h9,12,14,16,26H,2-8,10-11,13,15,27-28H2,1H3/b18-9-,22-17-,26-12+/t16-,25+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 466.59 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).