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

C26H38N6O3 — CID 168910603

IUPAC(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C/C=C(\N)c1cc(OC[C@@H](C)CCCNC)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H38N6O3/c1-17(7-6-14-30-2)16-35-22-15-20(19(28)10-13-27)31-25(32-22)23(29)18-8-5-12-26(24(18)34)11-4-3-9-21(26)33/h10,13,15,17,27,30H,3-9,11-12,14,16,28-29H2,1-2H3/b19-10-,23-18-,27-13+/t17-,26+/m0/s1
InChIKeyCCOTVVIZXOYXBA-ZDLJAJGQSA-N
MW482.63 g/mol
LogP2.99
Rot. Bonds10

About (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910603) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910603
Molecular FormulaC26H38N6O3
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C/C=C(\N)c1cc(OC[C@@H](C)CCCNC)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H38N6O3/c1-17(7-6-14-30-2)16-35-22-15-20(19(28)10-13-27)31-25(32-22)23(29)18-8-5-12-26(24(18)34)11-4-3-9-21(26)33/h10,13,15,17,27,30H,3-9,11-12,14,16,28-29H2,1-2H3/b19-10-,23-18-,27-13+/t17-,26+/m0/s1
InChIKeyCCOTVVIZXOYXBA-ZDLJAJGQSA-N
XLogP2.99
TPSA157.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910624
[(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
(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
(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168909598
(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910326
(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910342
[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium
CID 168910350
(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 168910439
(E)-[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 168910476
(4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-[[(3R)-oxolan-3-yl]methylimino]prop-1-enyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione;ethane;methane
CID 168910502
(4Z,6R)-4-[amino-[4-chloro-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910522
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168910532

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910603) is (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]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)-2-methyl-5-(methylamino)pentoxy]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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is [H]/N=C/C=C(\N)c1cc(OC[C@@H](C)CCCNC)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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is CCOTVVIZXOYXBA-ZDLJAJGQSA-N. The full InChI is InChI=1S/C26H38N6O3/c1-17(7-6-14-30-2)16-35-22-15-20(19(28)10-13-27)31-25(32-22)23(29)18-8-5-12-26(24(18)34)11-4-3-9-21(26)33/h10,13,15,17,27,30H,3-9,11-12,14,16,28-29H2,1-2H3/b19-10-,23-18-,27-13+/t17-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 482.63 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 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)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).