(E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal

C26H35N5O5 — CID 168909610

IUPAC(E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal
SMILESC[C@H](Oc1cc(O/C(N)=C/C=O)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C
InChIInChI=1S/C26H35N5O5/c1-16(18-8-6-13-31(18)2)35-21-15-22(36-20(27)10-14-32)30-25(29-21)23(28)17-7-5-12-26(24(17)34)11-4-3-9-19(26)33/h10,14-16,18H,3-9,11-13,27-28H2,1-2H3/b20-10+,23-17-/t16-,18?,26+/m0/s1
InChIKeyYFKJBCRDOGMXAS-ZYKCZZLJSA-N
MW497.60 g/mol
LogP2.27
Rot. Bonds7

About (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal

(E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal (PubChem CID 168909610) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal.

Molecular Properties

Compound Name(E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal
PubChem CID168909610
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name(E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal
SMILESC[C@H](Oc1cc(O/C(N)=C/C=O)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C
InChIInChI=1S/C26H35N5O5/c1-16(18-8-6-13-31(18)2)35-21-15-22(36-20(27)10-14-32)30-25(29-21)23(28)17-7-5-12-26(24(17)34)11-4-3-9-19(26)33/h10,14-16,18H,3-9,11-13,27-28H2,1-2H3/b20-10+,23-17-/t16-,18?,26+/m0/s1
InChIKeyYFKJBCRDOGMXAS-ZYKCZZLJSA-N
XLogP2.27
TPSA150.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal 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 (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal?
The IUPAC name of (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal (CID 168909610) is (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal.
What is the SMILES notation for (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal?
The canonical SMILES for (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal is C[C@H](Oc1cc(O/C(N)=C/C=O)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C1CCCN1C.
What is the InChIKey of (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal?
The InChIKey is YFKJBCRDOGMXAS-ZYKCZZLJSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-16(18-8-6-13-31(18)2)35-21-15-22(36-20(27)10-14-32)30-25(29-21)23(28)17-7-5-12-26(24(17)34)11-4-3-9-19(26)33/h10,14-16,18H,3-9,11-13,27-28H2,1-2H3/b20-10+,23-17-/t16-,18?,26+/m0/s1.
What are the key properties of (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal?
(E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal has a molecular weight of 497.60 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxyprop-2-enal is sourced from PubChem (CID 168909610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).