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

C26H38N6O3 — CID 168910372

IUPAC(4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCN(c2cc(OC[C@@H]3CCCN3)nc(/C(N)=C3\CCC[C@@]4(CCCCC4=O)C3=O)n2)CC1
InChIInChI=1S/C26H38N6O3/c1-31-12-14-32(15-13-31)21-16-22(35-17-18-6-5-11-28-18)30-25(29-21)23(27)19-7-4-10-26(24(19)34)9-3-2-8-20(26)33/h16,18,28H,2-15,17,27H2,1H3/b23-19-/t18-,26+/m0/s1
InChIKeyVDXMZNUGCCZNCW-JJFLEKSRSA-N
MW482.63 g/mol
LogP1.91
Rot. Bonds5

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

(4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910372) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910372
Molecular FormulaC26H38N6O3
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name(4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCN(c2cc(OC[C@@H]3CCCN3)nc(/C(N)=C3\CCC[C@@]4(CCCCC4=O)C3=O)n2)CC1
InChIInChI=1S/C26H38N6O3/c1-31-12-14-32(15-13-31)21-16-22(35-17-18-6-5-11-28-18)30-25(29-21)23(27)19-7-4-10-26(24(19)34)9-3-2-8-20(26)33/h16,18,28H,2-15,17,27H2,1H3/b23-19-/t18-,26+/m0/s1
InChIKeyVDXMZNUGCCZNCW-JJFLEKSRSA-N
XLogP1.91
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 51.91
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-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910372) is (4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-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-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CN1CCN(c2cc(OC[C@@H]3CCCN3)nc(/C(N)=C3\CCC[C@@]4(CCCCC4=O)C3=O)n2)CC1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is VDXMZNUGCCZNCW-JJFLEKSRSA-N. The full InChI is InChI=1S/C26H38N6O3/c1-31-12-14-32(15-13-31)21-16-22(35-17-18-6-5-11-28-18)30-25(29-21)23(27)19-7-4-10-26(24(19)34)9-3-2-8-20(26)33/h16,18,28H,2-15,17,27H2,1H3/b23-19-/t18-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-(4-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 482.63 g/mol, XLogP of 1.91, 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-methylpiperazin-1-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).