[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium

C26H36FN6O3+ — CID 172612857

IUPAC[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C=C(\N)c1cc(OC[C@@H]2C[C@H](F)CN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H35FN6O3/c1-30-11-8-19(28)20-13-22(36-15-17-12-16(27)14-33(17)2)32-25(31-20)23(29)18-6-5-10-26(24(18)35)9-4-3-7-21(26)34/h8,11,13,16-17H,3-7,9-10,12,14-15,28-29H2,1-2H3/p+1/b19-8-,23-18-,30-11+/t16-,17-,26+/m0/s1
InChIKeyUZRKLNGJIKTITP-WZVYRSQYSA-O
MW499.61 g/mol
LogP0.53
Rot. Bonds6

About [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium

[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium (PubChem CID 172612857) has the molecular formula C26H36FN6O3+ and a molecular weight of 499.61 g/mol. Its IUPAC name is [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium.

Molecular Properties

Compound Name[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium
PubChem CID172612857
Molecular FormulaC26H36FN6O3+
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C=C(\N)c1cc(OC[C@@H]2C[C@H](F)CN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H35FN6O3/c1-30-11-8-19(28)20-13-22(36-15-17-12-16(27)14-33(17)2)32-25(31-20)23(29)18-6-5-10-26(24(18)35)9-4-3-7-21(26)34/h8,11,13,16-17H,3-7,9-10,12,14-15,28-29H2,1-2H3/p+1/b19-8-,23-18-,30-11+/t16-,17-,26+/m0/s1
InChIKeyUZRKLNGJIKTITP-WZVYRSQYSA-O
XLogP0.53
TPSA138.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium?
The IUPAC name of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium (CID 172612857) is [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium.
What is the SMILES notation for [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium?
The canonical SMILES for [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium is C/[NH+]=C/C=C(\N)c1cc(OC[C@@H]2C[C@H](F)CN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium?
The InChIKey is UZRKLNGJIKTITP-WZVYRSQYSA-O. The full InChI is InChI=1S/C26H35FN6O3/c1-30-11-8-19(28)20-13-22(36-15-17-12-16(27)14-33(17)2)32-25(31-20)23(29)18-6-5-10-26(24(18)35)9-4-3-7-21(26)34/h8,11,13,16-17H,3-7,9-10,12,14-15,28-29H2,1-2H3/p+1/b19-8-,23-18-,30-11+/t16-,17-,26+/m0/s1.
What are the key properties of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium?
[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium has a molecular weight of 499.61 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium is sourced from PubChem (CID 172612857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).