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

C26H35FN6O3 — CID 172612858

IUPAC(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC/N=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/b19-8-,23-18-,30-11+/t16-,17-,26+/m0/s1
InChIKeyUZRKLNGJIKTITP-WZVYRSQYSA-N
MW498.60 g/mol
LogP2.45
Rot. Bonds6

About (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-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-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 172612858) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-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-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID172612858
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC/N=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/b19-8-,23-18-,30-11+/t16-,17-,26+/m0/s1
InChIKeyUZRKLNGJIKTITP-WZVYRSQYSA-N
XLogP2.45
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-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-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 172612858) is (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-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-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-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-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C/N=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 (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is UZRKLNGJIKTITP-WZVYRSQYSA-N. 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/b19-8-,23-18-,30-11+/t16-,17-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-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-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 498.60 g/mol, XLogP of 2.45, 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-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 172612858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).